MMsINC Database Search


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MMsINC code: MMs00127344

Type: Neutral
Formula: C₁₅H₁₆ClN₅O₂

SMILES:

Clc1ccccc1Cn1c2c(nc1NC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C15H16ClN5O2/c1-17-14-18-12-11(13(22)20(3)15(23)19(12)2)21(14)8-9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.7305 kcal/mol

Physical Properties
Molecular Weight: 333.779 g/mol	logS: -3.58872	SlogP: 2.5347	Reactive groups: 0

Topological Properties
Globularity: 0.13293	Sterimol/B1: 2.04922	Sterimol/B2: 3.61918	Sterimol/B3: 3.7403
Sterimol/B4: 9.48877	Sterimol/L: 12.6812

Surface and Volume Properties
Accessible surface: 524.761	Positive charged surface: 377.813	Negative charged surface: 146.948	Volume: 293.625
Hydrophobic surface: 430.351	Hydrophilic surface: 94.41

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.