MMsINC Database Search


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MMsINC code: MMs00074720

Type: Neutral
Formula: C₁₃H₁₄N₄O₂

SMILES:

O=C(N)Cn1cc(nc1)-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H14N4O2/c1-9(18)16-11-4-2-10(3-5-11)12-6-17(8-15-12)7-13(14)19/h2-6,8H,7H2,1H3,(H2,14,19)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4294 kcal/mol

Physical Properties
Molecular Weight: 258.281 g/mol	logS: -2.7663	SlogP: 1.2602	Reactive groups: 0

Topological Properties
Globularity: 0.0241009	Sterimol/B1: 2.49087	Sterimol/B2: 3.0636	Sterimol/B3: 3.21804
Sterimol/B4: 5.29009	Sterimol/L: 16.6833

Surface and Volume Properties
Accessible surface: 496.564	Positive charged surface: 328.808	Negative charged surface: 167.756	Volume: 242.875
Hydrophobic surface: 315.726	Hydrophilic surface: 180.838

Pharmacophoric Properties
Hydrogen bond donors: 2	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.