MMsINC Database Search


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MMsINC code: MMs02142108

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1c[nH]nc1-c1ccccc1

InChI:

InChI=1/C18H13N3O/c22-18-15(14-8-4-5-9-16(14)20-18)10-13-11-19-21-17(13)12-6-2-1-3-7-12/h1-11H,(H,19,21)(H,20,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3217 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -4.8239	SlogP: 3.5694	Reactive groups: 0

Topological Properties
Globularity: 0.0470665	Sterimol/B1: 2.41057	Sterimol/B2: 2.55424	Sterimol/B3: 3.42433
Sterimol/B4: 8.04375	Sterimol/L: 15.0151

Surface and Volume Properties
Accessible surface: 512.62	Positive charged surface: 287.682	Negative charged surface: 224.938	Volume: 277.125
Hydrophobic surface: 372.433	Hydrophilic surface: 140.187

Pharmacophoric Properties
Hydrogen bond donors: 3	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.