MMsINC Database Search


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MMsINC code: MMs00431870

Type: Neutral
Formula: C₁₄H₁₂N₆O₂

SMILES:

O=C(N\N=C/C=N\NC(=O)c1ccncc1)c1ccncc1

InChI:

InChI=1/C14H12N6O2/c21-13(11-1-5-15-6-2-11)19-17-9-10-18-20-14(22)12-3-7-16-8-4-12/h1-10H,(H,19,21)(H,20,22)/b17-9-,18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.166 kcal/mol

Physical Properties
Molecular Weight: 296.29 g/mol	logS: -1.43368	SlogP: 0.608	Reactive groups: 0

Topological Properties
Globularity: 1.42254e-07	Sterimol/B1: 2.09718	Sterimol/B2: 2.10268	Sterimol/B3: 3.16712
Sterimol/B4: 5.29249	Sterimol/L: 19.3087

Surface and Volume Properties
Accessible surface: 530.777	Positive charged surface: 346.748	Negative charged surface: 184.029	Volume: 272.125
Hydrophobic surface: 332.807	Hydrophilic surface: 197.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.