MMsINC Database Search


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MMsINC code: MMs01904166

Type: Neutral
Formula: C₁₅H₁₅N₅

SMILES:

[nH]1cc(c2c1cccc2)\C=N\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C15H15N5/c1-10-7-11(2)19-15(18-10)20-17-9-12-8-16-14-6-4-3-5-13(12)14/h3-9,16H,1-2H3,(H,18,19,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3925 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -3.42819	SlogP: 3.02074	Reactive groups: 0

Topological Properties
Globularity: 0.00604439	Sterimol/B1: 2.00816	Sterimol/B2: 2.51282	Sterimol/B3: 2.52278
Sterimol/B4: 7.66614	Sterimol/L: 15.6602

Surface and Volume Properties
Accessible surface: 521.3	Positive charged surface: 321.428	Negative charged surface: 194.006	Volume: 266.75
Hydrophobic surface: 394.703	Hydrophilic surface: 126.597

Pharmacophoric Properties
Hydrogen bond donors: 2	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.