MMsINC Database Search


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MMsINC code: MMs00110533

Type: Neutral
Formula: C₁₅H₁₆ClN₅O₂

SMILES:

Clc1ccccc1Cn1c2c(nc1N(C)C)N(C)C(=O)NC2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3726 kcal/mol

Physical Properties
Molecular Weight: 333.779 g/mol	logS: -3.82566	SlogP: 2.2168	Reactive groups: 0

Topological Properties
Globularity: 0.202841	Sterimol/B1: 2.56014	Sterimol/B2: 5.08095	Sterimol/B3: 5.28736
Sterimol/B4: 5.52203	Sterimol/L: 13.1866

Surface and Volume Properties
Accessible surface: 526.79	Positive charged surface: 361.446	Negative charged surface: 165.344	Volume: 296.625
Hydrophobic surface: 402.467	Hydrophilic surface: 124.323

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.