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ENAMINE-ZINC02303582

MMsINC code: MMs01249641

Type: Neutral
Formula: C₂₁H₁₆N₅O₃-

SMILES:

O=C(NCC=C)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C(=O)[O-])cccc3

InChI:

InChI=1/C21H17N5O3/c1-2-10-23-20(27)16-17-19(25-15-9-4-3-8-14(15)24-17)26(18(16)22)13-7-5-6-12(11-13)21(28)29/h2-9,11H,1,10,22H2,(H,23,27)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4477 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.391 g/mol	logS: -5.27462	SlogP: 1.4352	Reactive groups: 0

Topological Properties
Globularity: 0.0776768	Sterimol/B1: 2.46226	Sterimol/B2: 4.97421	Sterimol/B3: 7.26491
Sterimol/B4: 8.57875	Sterimol/L: 14.4253

Surface and Volume Properties
Accessible surface: 642.008	Positive charged surface: 339.483	Negative charged surface: 302.525	Volume: 352.125
Hydrophobic surface: 386.633	Hydrophilic surface: 255.375

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01249642
ENAMINE-ZINC02303582