MMsINC Database Search


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MMsINC code: MMs00541023

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O(C)c1cccc(\C=C(/C#N)\c2[nH]c3c(n2)cccc3)c1O

InChI:

InChI=1/C17H13N3O2/c1-22-15-8-4-5-11(16(15)21)9-12(10-18)17-19-13-6-2-3-7-14(13)20-17/h2-9,21H,1H3,(H,19,20)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2518 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -3.95907	SlogP: 3.34128	Reactive groups: 0

Topological Properties
Globularity: 0.0140333	Sterimol/B1: 2.36095	Sterimol/B2: 3.20898	Sterimol/B3: 3.24064
Sterimol/B4: 5.97365	Sterimol/L: 17.6137

Surface and Volume Properties
Accessible surface: 543.041	Positive charged surface: 331.486	Negative charged surface: 211.555	Volume: 274.125
Hydrophobic surface: 400.509	Hydrophilic surface: 142.532

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.