MMsINC Database Search


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MMsINC code: MMs00493186

Type: Neutral
Formula: C₁₅H₁₃N₅O

SMILES:

O=C(N\N=C\c1ncccc1)c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C15H13N5O/c1-10-18-13-6-5-11(8-14(13)19-10)15(21)20-17-9-12-4-2-3-7-16-12/h2-9H,1H3,(H,18,19)(H,20,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9797 kcal/mol

Physical Properties
Molecular Weight: 279.303 g/mol	logS: -2.84492	SlogP: 2.03022	Reactive groups: 0

Topological Properties
Globularity: 0.00182346	Sterimol/B1: 2.09838	Sterimol/B2: 2.51202	Sterimol/B3: 3.90515
Sterimol/B4: 4.63899	Sterimol/L: 19.1444

Surface and Volume Properties
Accessible surface: 542.029	Positive charged surface: 332.655	Negative charged surface: 209.375	Volume: 264.125
Hydrophobic surface: 396.967	Hydrophilic surface: 145.062

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.