MMsINC Database Search


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MMsINC code: MMs02819930

Type: Neutral
Formula: C₁₇H₁₆ClN₅O

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1N)N)COc1ccc(N)cc1

InChI:

InChI=1/C17H16ClN5O/c18-11-3-1-10(2-4-11)15-14(22-17(21)23-16(15)20)9-24-13-7-5-12(19)6-8-13/h1-8H,9,19H2,(H4,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6096 kcal/mol

Physical Properties
Molecular Weight: 341.802 g/mol	logS: -5.49525	SlogP: 3.389	Reactive groups: 0

Topological Properties
Globularity: 0.0997871	Sterimol/B1: 2.74494	Sterimol/B2: 4.70928	Sterimol/B3: 5.30956
Sterimol/B4: 8.18763	Sterimol/L: 14.8757

Surface and Volume Properties
Accessible surface: 577.114	Positive charged surface: 347.829	Negative charged surface: 228.442	Volume: 310.625
Hydrophobic surface: 339.849	Hydrophilic surface: 237.265

Pharmacophoric Properties
Hydrogen bond donors: 3	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.