MMsINC Database Search


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MMsINC code: MMs02148384

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

o1nc(-c2ccccc2)c(CNC(=O)c2nn(C)c(c2)C)c1C

InChI:

InChI=1/C17H18N4O2/c1-11-9-15(19-21(11)3)17(22)18-10-14-12(2)23-20-16(14)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.486 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.45019	SlogP: 3.24754	Reactive groups: 0

Topological Properties
Globularity: 0.103027	Sterimol/B1: 3.71343	Sterimol/B2: 4.91766	Sterimol/B3: 4.95319
Sterimol/B4: 7.15811	Sterimol/L: 15.5227

Surface and Volume Properties
Accessible surface: 580.672	Positive charged surface: 344.604	Negative charged surface: 236.067	Volume: 299.875
Hydrophobic surface: 481.865	Hydrophilic surface: 98.807

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.