MMsINC Database Search


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MMsINC code: MMs02818832

Type: Neutral
Formula: C₉H₁₃N₅

SMILES:

n1cnc2n(cnc2c1N)C(C)(C)C

InChI:

InChI=1/C9H13N5/c1-9(2,3)14-5-13-6-7(10)11-4-12-8(6)14/h4-5H,1-3H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2293 kcal/mol

Physical Properties
Molecular Weight: 191.238 g/mol	logS: -2.37972	SlogP: 1.475	Reactive groups: 0

Topological Properties
Globularity: 0.115509	Sterimol/B1: 2.95136	Sterimol/B2: 3.6183	Sterimol/B3: 3.62998
Sterimol/B4: 5.74604	Sterimol/L: 11.6782

Surface and Volume Properties
Accessible surface: 386.844	Positive charged surface: 292.705	Negative charged surface: 94.1383	Volume: 189.75
Hydrophobic surface: 183.842	Hydrophilic surface: 203.002

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.