MMsINC Database Search


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MMsINC code: MMs02815948

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C(N(CCC#N)CCC#N)c1cccnc1

InChI:

InChI=1/C12H12N4O/c13-5-2-8-16(9-3-6-14)12(17)11-4-1-7-15-10-11/h1,4,7,10H,2-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0971 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -0.68546	SlogP: 1.35117	Reactive groups: 0

Topological Properties
Globularity: 0.0818452	Sterimol/B1: 3.03267	Sterimol/B2: 3.1554	Sterimol/B3: 4.64972
Sterimol/B4: 6.08386	Sterimol/L: 14.0369

Surface and Volume Properties
Accessible surface: 444.593	Positive charged surface: 285.104	Negative charged surface: 159.489	Volume: 224.25
Hydrophobic surface: 245.597	Hydrophilic surface: 198.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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.