MMsINC Database Search


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MMsINC code: MMs03251505

Type: Neutral
Formula: C₇H₈N₄

SMILES:

n1c(N)c(C#N)c(cc1N)C

InChI:

InChI=1/C7H8N4/c1-4-2-6(9)11-7(10)5(4)3-8/h2H,1H3,(H4,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1742 kcal/mol

Physical Properties
Molecular Weight: 148.169 g/mol	logS: -1.01587	SlogP: 0.426104	Reactive groups: 0

Topological Properties
Globularity: 0.0211483	Sterimol/B1: 2.09838	Sterimol/B2: 2.30307	Sterimol/B3: 2.5117
Sterimol/B4: 6.96713	Sterimol/L: 10.5269

Surface and Volume Properties
Accessible surface: 330.681	Positive charged surface: 209.322	Negative charged surface: 121.359	Volume: 143.25
Hydrophobic surface: 111.017	Hydrophilic surface: 219.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.