MMsINC Database Search


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MMsINC code: MMs03426009

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C(N\N=C(\C)/c1cn(nc1C)CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H19N5O/c1-4-22-10-15(12(3)21-22)11(2)19-20-17(23)14-9-18-16-8-6-5-7-13(14)16/h5-10,18H,4H2,1-3H3,(H,20,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4295 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.10486	SlogP: 3.11312	Reactive groups: 0

Topological Properties
Globularity: 0.0110648	Sterimol/B1: 2.44075	Sterimol/B2: 3.578	Sterimol/B3: 4.13097
Sterimol/B4: 4.81108	Sterimol/L: 19.4711

Surface and Volume Properties
Accessible surface: 590.377	Positive charged surface: 355.794	Negative charged surface: 228.913	Volume: 306.875
Hydrophobic surface: 445.138	Hydrophilic surface: 145.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.