MMsINC Database Search


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MMsINC code: MMs02479635

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)=79.2179 kcal/mol

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

Topological Properties
Globularity: 0.0065823	Sterimol/B1: 2.36326	Sterimol/B2: 2.52171	Sterimol/B3: 3.57559
Sterimol/B4: 5.2588	Sterimol/L: 14.0863

Surface and Volume Properties
Accessible surface: 428.244	Positive charged surface: 282.161	Negative charged surface: 146.083	Volume: 213.625
Hydrophobic surface: 317.293	Hydrophilic surface: 110.951

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.