MMsINC Database Search


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MMsINC code: MMs01372115

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

Oc1cc(ccc1NC(=O)c1cc2nc[nH]c2cc1)C

InChI:

InChI=1/C15H13N3O2/c1-9-2-4-12(14(19)6-9)18-15(20)10-3-5-11-13(7-10)17-8-16-11/h2-8,19H,1H3,(H,16,17)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5246 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.88654	SlogP: 2.82922	Reactive groups: 0

Topological Properties
Globularity: 0.0123873	Sterimol/B1: 2.49219	Sterimol/B2: 2.73131	Sterimol/B3: 3.19599
Sterimol/B4: 4.92382	Sterimol/L: 16.8498

Surface and Volume Properties
Accessible surface: 498.986	Positive charged surface: 311.259	Negative charged surface: 187.727	Volume: 249.125
Hydrophobic surface: 363.185	Hydrophilic surface: 135.801

Pharmacophoric Properties
Hydrogen bond donors: 4	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.