MMsINC Database Search


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MMsINC code: MMs00008272

Type: Neutral
Formula: C₆H₇N₅

SMILES:

n1cnc2ncn(c2c1N)C

InChI:

InChI=1/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.45393 kcal/mol

Physical Properties
Molecular Weight: 149.157 g/mol	logS: -1.39809	SlogP: 0.3047	Reactive groups: 0

Topological Properties
Globularity: 0.0230622	Sterimol/B1: 2.10468	Sterimol/B2: 2.50743	Sterimol/B3: 3.75157
Sterimol/B4: 4.74146	Sterimol/L: 10.0502

Surface and Volume Properties
Accessible surface: 308.176	Positive charged surface: 240.494	Negative charged surface: 67.6817	Volume: 135
Hydrophobic surface: 147.025	Hydrophilic surface: 161.151

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.