MMsINC Database Search


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MMsINC code: MMs00319229

Type: Neutral
Formula: C₁₆H₁₈ClN₅O₂

SMILES:

Clc1ccccc1Cn1c2c(nc1NCCC)N(C)C(=O)NC2=O

InChI:

InChI=1/C16H18ClN5O2/c1-3-8-18-15-19-13-12(14(23)20-16(24)21(13)2)22(15)9-10-6-4-5-7-11(10)17/h4-7H,3,8-9H2,1-2H3,(H,18,19)(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.39117 kcal/mol

Physical Properties
Molecular Weight: 347.806 g/mol	logS: -4.22369	SlogP: 2.9727	Reactive groups: 0

Topological Properties
Globularity: 0.116568	Sterimol/B1: 3.27987	Sterimol/B2: 4.13113	Sterimol/B3: 6.05143
Sterimol/B4: 6.80156	Sterimol/L: 13.772

Surface and Volume Properties
Accessible surface: 554.244	Positive charged surface: 371.084	Negative charged surface: 183.16	Volume: 311.375
Hydrophobic surface: 386.552	Hydrophilic surface: 167.692

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.