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ENAMINE-ZINC05267585

MMsINC code: MMs01605911

Type: Tautomer
Formula: C₂₀H₂₁N₅O₃

SMILES:

O=C(NCC(=O)NNC(=O)Cc1nc2c(n1C)cccc2)Cc1ccccc1

InChI:

InChI=1/C20H21N5O3/c1-25-16-10-6-5-9-15(16)22-17(25)12-19(27)23-24-20(28)13-21-18(26)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,26)(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3228 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -4.02444	SlogP: 0.98124	Reactive groups: 0

Topological Properties
Globularity: 0.0362792	Sterimol/B1: 2.13571	Sterimol/B2: 3.15188	Sterimol/B3: 4.84086
Sterimol/B4: 6.45969	Sterimol/L: 22.7631

Surface and Volume Properties
Accessible surface: 693.732	Positive charged surface: 442.817	Negative charged surface: 250.915	Volume: 360.625
Hydrophobic surface: 518.073	Hydrophilic surface: 175.659

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Parent related molecule:

MMs01605910
ENAMINE-ZINC05267585