MMsINC Database Search


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MMsINC code: MMs02613319

Type: Neutral
Formula: C₁₆H₁₃ClN₄O

SMILES:

Clc1ccc(cc1)CNC(=O)c1ccc(nc1)-c1cn[nH]c1

InChI:

InChI=1/C16H13ClN4O/c17-14-4-1-11(2-5-14)7-19-16(22)12-3-6-15(18-8-12)13-9-20-21-10-13/h1-6,8-10H,7H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.737 kcal/mol

Physical Properties
Molecular Weight: 312.76 g/mol	logS: -3.60628	SlogP: 3.3215	Reactive groups: 0

Topological Properties
Globularity: 0.0396131	Sterimol/B1: 2.42049	Sterimol/B2: 4.79872	Sterimol/B3: 4.81712
Sterimol/B4: 4.84385	Sterimol/L: 17.8421

Surface and Volume Properties
Accessible surface: 554.551	Positive charged surface: 300.57	Negative charged surface: 253.98	Volume: 281.5
Hydrophobic surface: 402.304	Hydrophilic surface: 152.247

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.