MMsINC Database Search


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MMsINC code: MMs02817306

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1cc2c3c([nH]c2cc1)c(c1c(ccnc1)c3C)C

InChI:

InChI=1/C17H14N2O/c1-9-12-5-6-18-8-14(12)10(2)17-16(9)13-7-11(20)3-4-15(13)19-17/h3-8,19-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8083 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.41364	SlogP: 4.19174	Reactive groups: 0

Topological Properties
Globularity: 0.0121495	Sterimol/B1: 2.11358	Sterimol/B2: 2.41608	Sterimol/B3: 2.5063
Sterimol/B4: 7.62405	Sterimol/L: 13.49

Surface and Volume Properties
Accessible surface: 465.688	Positive charged surface: 278.864	Negative charged surface: 164.235	Volume: 256.25
Hydrophobic surface: 383.751	Hydrophilic surface: 81.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.