MMsINC Database Search


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MMsINC code: MMs00918584

Type: Neutral
Formula: C₁₅H₁₆ClN₅O₃

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NCCO)N(C)C(=O)NC2=O

InChI:

InChI=1/C15H16ClN5O3/c1-20-12-11(13(23)19-15(20)24)21(14(18-12)17-6-7-22)8-9-2-4-10(16)5-3-9/h2-5,22H,6-8H2,1H3,(H,17,18)(H,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.766685 kcal/mol

Physical Properties
Molecular Weight: 349.778 g/mol	logS: -3.49217	SlogP: 1.555	Reactive groups: 0

Topological Properties
Globularity: 0.134928	Sterimol/B1: 3.3111	Sterimol/B2: 4.42134	Sterimol/B3: 4.94042
Sterimol/B4: 8.1901	Sterimol/L: 12.9319

Surface and Volume Properties
Accessible surface: 561.977	Positive charged surface: 363.792	Negative charged surface: 198.185	Volume: 301.125
Hydrophobic surface: 367.551	Hydrophilic surface: 194.426

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.