MMsINC Database Search


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MMsINC code: MMs00122559

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O1C(Nc2ncccn2)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C18H13N3O2/c22-16-14-9-4-5-10-15(14)18(23-16,13-7-2-1-3-8-13)21-17-19-11-6-12-20-17/h1-12H,(H,19,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.236 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -4.80827	SlogP: 3.2717	Reactive groups: 0

Topological Properties
Globularity: 0.256628	Sterimol/B1: 2.53931	Sterimol/B2: 3.76357	Sterimol/B3: 4.77192
Sterimol/B4: 8.05099	Sterimol/L: 13.9757

Surface and Volume Properties
Accessible surface: 520.468	Positive charged surface: 316.891	Negative charged surface: 203.576	Volume: 286.125
Hydrophobic surface: 435.337	Hydrophilic surface: 85.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.