MMsINC Database Search


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MMsINC code: MMs01529704

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

o1nc(nc1CC#N)CCNc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1245 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -2.36812	SlogP: 1.79022	Reactive groups: 0

Topological Properties
Globularity: 0.0297549	Sterimol/B1: 2.72606	Sterimol/B2: 3.21038	Sterimol/B3: 3.69321
Sterimol/B4: 4.69428	Sterimol/L: 16.5561

Surface and Volume Properties
Accessible surface: 473.712	Positive charged surface: 277.658	Negative charged surface: 196.054	Volume: 222
Hydrophobic surface: 312.029	Hydrophilic surface: 161.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.