MMsINC Database Search


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MMsINC code: MMs03018322

Type: Neutral
Formula: C₁₄H₁₃ClN₄O

SMILES:

Clc1ccccc1CCc1[nH]c2N=C(NC(=O)c2c1)N

InChI:

InChI=1/C14H13ClN4O/c15-11-4-2-1-3-8(11)5-6-9-7-10-12(17-9)18-14(16)19-13(10)20/h1-4,7H,5-6H2,(H4,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7397 kcal/mol

Physical Properties
Molecular Weight: 288.738 g/mol	logS: -3.64475	SlogP: 2.14284	Reactive groups: 0

Topological Properties
Globularity: 0.0173606	Sterimol/B1: 2.44058	Sterimol/B2: 2.50253	Sterimol/B3: 2.9593
Sterimol/B4: 6.02673	Sterimol/L: 16.7074

Surface and Volume Properties
Accessible surface: 506.032	Positive charged surface: 275.854	Negative charged surface: 230.178	Volume: 257.125
Hydrophobic surface: 310.181	Hydrophilic surface: 195.851

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.