MMsINC Database Search


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MMsINC code: MMs01921488

Type: Neutral
Formula: C₁₅H₁₇ClN₆O₂

SMILES:

Clc1nc(N2CCN(CC2)Cc2ccccc2)c([N+](=O)[O-])c(n1)N

InChI:

InChI=1/C15H17ClN6O2/c16-15-18-13(17)12(22(23)24)14(19-15)21-8-6-20(7-9-21)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.838 kcal/mol

Physical Properties
Molecular Weight: 348.794 g/mol	logS: -4.49944	SlogP: 2.209	Reactive groups: 1

Topological Properties
Globularity: 0.118342	Sterimol/B1: 3.16842	Sterimol/B2: 5.17346	Sterimol/B3: 5.25919
Sterimol/B4: 5.37872	Sterimol/L: 16.1731

Surface and Volume Properties
Accessible surface: 573.106	Positive charged surface: 322.464	Negative charged surface: 250.642	Volume: 302.5
Hydrophobic surface: 390.773	Hydrophilic surface: 182.333

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

MMs01921489
IBS-ZINC05081469