MMsINC Database Search


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MMsINC code: MMs00966832

Type: Neutral
Formula: C₁₈H₁₃ClN₄O

SMILES:

Clc1ccc(nc1)NC1N(C(=O)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C18H13ClN4O/c19-12-7-8-16(21-10-12)22-17-14-5-1-2-6-15(14)18(24)23(17)13-4-3-9-20-11-13/h1-11,17H,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3117 kcal/mol

Physical Properties
Molecular Weight: 336.782 g/mol	logS: -3.37208	SlogP: 3.9966	Reactive groups: 0

Topological Properties
Globularity: 0.0894721	Sterimol/B1: 3.4119	Sterimol/B2: 3.52384	Sterimol/B3: 4.14145
Sterimol/B4: 8.69036	Sterimol/L: 14.6861

Surface and Volume Properties
Accessible surface: 541.548	Positive charged surface: 296.924	Negative charged surface: 244.625	Volume: 301
Hydrophobic surface: 476.312	Hydrophilic surface: 65.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.