MMsINC Database Search


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MMsINC code: MMs01733815

Type: Neutral
Formula: C₈H₇N₅

SMILES:

n1ccccc1\C=N\n1cnnc1

InChI:

InChI=1/C8H7N5/c1-2-4-9-8(3-1)5-12-13-6-10-11-7-13/h1-7H/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6193 kcal/mol

Physical Properties
Molecular Weight: 173.179 g/mol	logS: -0.77931	SlogP: 0.5553	Reactive groups: 0

Topological Properties
Globularity: 0.0248555	Sterimol/B1: 2.37083	Sterimol/B2: 2.76138	Sterimol/B3: 2.95376
Sterimol/B4: 4.74528	Sterimol/L: 12.7886

Surface and Volume Properties
Accessible surface: 374.242	Positive charged surface: 244.803	Negative charged surface: 129.439	Volume: 161.375
Hydrophobic surface: 277.377	Hydrophilic surface: 96.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.