MMsINC Database Search


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MMsINC code: MMs01037799

Type: Neutral
Formula: C₁₅H₁₆ClN₅O

SMILES:

Clc1ccc(NC(=O)N2CCN(CC2)c2nccnc2)cc1

InChI:

InChI=1/C15H16ClN5O/c16-12-1-3-13(4-2-12)19-15(22)21-9-7-20(8-10-21)14-11-17-5-6-18-14/h1-6,11H,7-10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.472 kcal/mol

Physical Properties
Molecular Weight: 317.78 g/mol	logS: -1.72206	SlogP: 2.4841	Reactive groups: 0

Topological Properties
Globularity: 0.0429024	Sterimol/B1: 2.47743	Sterimol/B2: 2.99684	Sterimol/B3: 3.98614
Sterimol/B4: 5.23187	Sterimol/L: 18.7856

Surface and Volume Properties
Accessible surface: 545.865	Positive charged surface: 372.292	Negative charged surface: 173.573	Volume: 286.25
Hydrophobic surface: 473.754	Hydrophilic surface: 72.111

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.