MMsINC Database Search


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MMsINC code: MMs01733813

Type: Neutral
Formula: C₈H₇N₅

SMILES:

n1ccc(cc1)\C=N\n1cnnc1

InChI:

InChI=1/C8H7N5/c1-3-9-4-2-8(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)=40.4721 kcal/mol

Physical Properties
Molecular Weight: 173.179 g/mol	logS: -0.62639	SlogP: 0.5553	Reactive groups: 0

Topological Properties
Globularity: 0.0288277	Sterimol/B1: 2.37119	Sterimol/B2: 2.49455	Sterimol/B3: 3.00056
Sterimol/B4: 5.00294	Sterimol/L: 12.1411

Surface and Volume Properties
Accessible surface: 364.835	Positive charged surface: 256.884	Negative charged surface: 107.95	Volume: 161.5
Hydrophobic surface: 275.897	Hydrophilic surface: 88.938

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.