MMsINC Database Search


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MMsINC code: MMs02820348

Type: Neutral
Formula: C₇H₇N₅

SMILES:

n1cnc2n(cnc2c1N)C=C

InChI:

InChI=1/C7H7N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h2-4H,1H2,(H2,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3374 kcal/mol

Physical Properties
Molecular Weight: 161.168 g/mol	logS: -1.66107	SlogP: 0.509	Reactive groups: 0

Topological Properties
Globularity: 2.57008e-06	Sterimol/B1: 2.10132	Sterimol/B2: 2.10169	Sterimol/B3: 3.54766
Sterimol/B4: 4.624	Sterimol/L: 11.5297

Surface and Volume Properties
Accessible surface: 338.326	Positive charged surface: 230.857	Negative charged surface: 107.468	Volume: 149
Hydrophobic surface: 139.814	Hydrophilic surface: 198.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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.