MMsINC Database Search


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MMsINC code: MMs00833193

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C15H13N3O2/c1-2-13(19)17-11-7-5-10(6-8-11)15-18-14-12(20-15)4-3-9-16-14/h3-9H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9488 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -5.56325	SlogP: 3.2383	Reactive groups: 0

Topological Properties
Globularity: 0.0101694	Sterimol/B1: 2.54829	Sterimol/B2: 2.8913	Sterimol/B3: 3.13161
Sterimol/B4: 5.47654	Sterimol/L: 18.0226

Surface and Volume Properties
Accessible surface: 514.292	Positive charged surface: 328.535	Negative charged surface: 185.757	Volume: 250.375
Hydrophobic surface: 385.298	Hydrophilic surface: 128.994

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.