MMsINC Database Search


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MMsINC code: MMs00501467

Type: Neutral
Formula: C₁₅H₁₈ClN₅O

SMILES:

Clc1ccccc1OCc1nc(nc(n1)N)N1CCCCC1

InChI:

InChI=1/C15H18ClN5O/c16-11-6-2-3-7-12(11)22-10-13-18-14(17)20-15(19-13)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-10H2,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4353 kcal/mol

Physical Properties
Molecular Weight: 319.796 g/mol	logS: -4.44051	SlogP: 2.9429	Reactive groups: 0

Topological Properties
Globularity: 0.0722992	Sterimol/B1: 2.44507	Sterimol/B2: 3.48402	Sterimol/B3: 6.05334
Sterimol/B4: 7.05885	Sterimol/L: 16.4827

Surface and Volume Properties
Accessible surface: 580.363	Positive charged surface: 386.049	Negative charged surface: 194.314	Volume: 292.75
Hydrophobic surface: 438.943	Hydrophilic surface: 141.42

Pharmacophoric Properties
Hydrogen bond donors: 1	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.