MMsINC Database Search


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MMsINC code: MMs01730603

Type: Neutral
Formula: C₁₂H₁₀N₄O

SMILES:

O=C(N\N=C\c1ncccc1)c1ccncc1

InChI:

InChI=1/C12H10N4O/c17-12(10-4-7-13-8-5-10)16-15-9-11-3-1-2-6-14-11/h1-9H,(H,16,17)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3976 kcal/mol

Physical Properties
Molecular Weight: 226.239 g/mol	logS: -1.17479	SlogP: 1.2405	Reactive groups: 0

Topological Properties
Globularity: 2.65333e-07	Sterimol/B1: 2.09768	Sterimol/B2: 2.10267	Sterimol/B3: 3.16193
Sterimol/B4: 4.80433	Sterimol/L: 15.837

Surface and Volume Properties
Accessible surface: 453.956	Positive charged surface: 302.867	Negative charged surface: 151.089	Volume: 215.375
Hydrophobic surface: 344.64	Hydrophilic surface: 109.316

Pharmacophoric Properties
Hydrogen bond donors: 1	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.