MMsINC Database Search


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MMsINC code: MMs01514418

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O(Cc1ccccc1)c1ccccc1\C=N\NC(=O)N

InChI:

InChI=1/C15H15N3O2/c16-15(19)18-17-10-13-8-4-5-9-14(13)20-11-12-6-2-1-3-7-12/h1-10H,11H2,(H3,16,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6905 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.53574	SlogP: 2.5342	Reactive groups: 0

Topological Properties
Globularity: 0.0816573	Sterimol/B1: 3.34548	Sterimol/B2: 3.61705	Sterimol/B3: 3.62004
Sterimol/B4: 7.12256	Sterimol/L: 14.1526

Surface and Volume Properties
Accessible surface: 488.073	Positive charged surface: 300.342	Negative charged surface: 187.731	Volume: 264.125
Hydrophobic surface: 358.468	Hydrophilic surface: 129.605

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.