MMsINC Database Search


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MMsINC code: MMs00184135

Type: Neutral
Formula: C₁₅H₁₆ClN₅O₂

SMILES:

Clc1ccccc1Cn1c2c(nc1NCC)N(C)C(=O)NC2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.3024 kcal/mol

Physical Properties
Molecular Weight: 333.779 g/mol	logS: -4.02192	SlogP: 2.5826	Reactive groups: 0

Topological Properties
Globularity: 0.140432	Sterimol/B1: 2.45206	Sterimol/B2: 3.58698	Sterimol/B3: 3.77256
Sterimol/B4: 10.3488	Sterimol/L: 12.5979

Surface and Volume Properties
Accessible surface: 529.511	Positive charged surface: 351.732	Negative charged surface: 177.779	Volume: 294.375
Hydrophobic surface: 357.196	Hydrophilic surface: 172.315

Pharmacophoric Properties
Hydrogen bond donors: 2	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.