MMsINC Database Search


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MMsINC code: MMs00127738

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C1N(CCC1)c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C16H15N3O2/c20-15-4-2-10-19(15)14-7-5-13(6-8-14)18-16(21)12-3-1-9-17-11-12/h1,3,5-9,11H,2,4,10H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9302 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.42536	SlogP: 2.4607	Reactive groups: 0

Topological Properties
Globularity: 0.0159591	Sterimol/B1: 2.26918	Sterimol/B2: 2.66549	Sterimol/B3: 3.41741
Sterimol/B4: 5.02372	Sterimol/L: 17.4211

Surface and Volume Properties
Accessible surface: 510.518	Positive charged surface: 337.569	Negative charged surface: 172.948	Volume: 267.375
Hydrophobic surface: 421.367	Hydrophilic surface: 89.151

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.