MMsINC Database Search


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MMsINC code: MMs00402347

Type: Neutral
Formula: C₁₃H₁₂N₄O₂

SMILES:

Oc1c2cc(ccc2ncc1NC(=O)NCC#N)C

InChI:

InChI=1/C13H12N4O2/c1-8-2-3-10-9(6-8)12(18)11(7-16-10)17-13(19)15-5-4-14/h2-3,6-7H,5H2,1H3,(H,16,18)(H2,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8027 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -2.50607	SlogP: 1.8939	Reactive groups: 0

Topological Properties
Globularity: 0.0168486	Sterimol/B1: 2.76648	Sterimol/B2: 2.78127	Sterimol/B3: 2.78906
Sterimol/B4: 5.55219	Sterimol/L: 17.1229

Surface and Volume Properties
Accessible surface: 480.328	Positive charged surface: 305.453	Negative charged surface: 169.84	Volume: 236.25
Hydrophobic surface: 264.805	Hydrophilic surface: 215.523

Pharmacophoric Properties
Hydrogen bond donors: 3	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.