MMsINC Database Search


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MMsINC code: MMs00626188

Type: Neutral
Formula: C₁₃H₁₂N₄O₂

SMILES:

O(C(=O)c1nn(c(C#N)c1N)-c1ccccc1)CC

InChI:

InChI=1/C13H12N4O2/c1-2-19-13(18)12-11(15)10(8-14)17(16-12)9-6-4-3-5-7-9/h3-7H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3518 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -2.62538	SlogP: 1.50288	Reactive groups: 0

Topological Properties
Globularity: 0.0274532	Sterimol/B1: 2.51147	Sterimol/B2: 2.79696	Sterimol/B3: 2.94652
Sterimol/B4: 7.52369	Sterimol/L: 14.4011

Surface and Volume Properties
Accessible surface: 496.501	Positive charged surface: 285.895	Negative charged surface: 210.606	Volume: 238.875
Hydrophobic surface: 305.587	Hydrophilic surface: 190.914

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.