MMsINC Database Search


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MMsINC code: MMs03210139

Type: Neutral
Formula: C₉H₁₃N₅

SMILES:

[nH]1c2ncnc(N)c2nc1C(C)(C)C

InChI:

InChI=1/C9H13N5/c1-9(2,3)8-13-5-6(10)11-4-12-7(5)14-8/h4H,1-3H3,(H3,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4292 kcal/mol

Physical Properties
Molecular Weight: 191.238 g/mol	logS: -2.10168	SlogP: 1.2326	Reactive groups: 0

Topological Properties
Globularity: 0.104511	Sterimol/B1: 2.21188	Sterimol/B2: 3.66723	Sterimol/B3: 4.18477
Sterimol/B4: 4.89228	Sterimol/L: 11.269

Surface and Volume Properties
Accessible surface: 396.668	Positive charged surface: 295.88	Negative charged surface: 100.789	Volume: 187.625
Hydrophobic surface: 172.451	Hydrophilic surface: 224.217

Pharmacophoric Properties
Hydrogen bond donors: 4	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.