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MMsINC code: MMs02312253

Type: Tautomer
Formula: C₉H₁₁N₅

SMILES:

[nH]1nnnc1C(N)Cc1ccccc1

InChI:

InChI=1/C9H11N5/c10-8(9-11-13-14-12-9)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8818 kcal/mol

Physical Properties
Molecular Weight: 189.222 g/mol	logS: -0.66157	SlogP: 0.53767	Reactive groups: 0

Topological Properties
Globularity: 0.0691927	Sterimol/B1: 2.71142	Sterimol/B2: 3.30152	Sterimol/B3: 3.50937
Sterimol/B4: 3.82587	Sterimol/L: 12.9972

Surface and Volume Properties
Accessible surface: 386.641	Positive charged surface: 200.495	Negative charged surface: 152.265	Volume: 180.125
Hydrophobic surface: 266.233	Hydrophilic surface: 120.408

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02312252
NCID-ZINC01677194