MMsINC Database Search


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MMsINC code: MMs01745061

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O=C1NC(=O)N=C2N(c3c(C=C12)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C18H13N3O2/c1-11-6-8-13(9-7-11)21-15-5-3-2-4-12(15)10-14-16(21)19-18(23)20-17(14)22/h2-10H,1H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1566 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -5.27602	SlogP: 3.17842	Reactive groups: 0

Topological Properties
Globularity: 0.0782359	Sterimol/B1: 3.62242	Sterimol/B2: 3.62368	Sterimol/B3: 6.14371
Sterimol/B4: 6.21713	Sterimol/L: 13.4612

Surface and Volume Properties
Accessible surface: 514.315	Positive charged surface: 289.528	Negative charged surface: 224.787	Volume: 283
Hydrophobic surface: 373.567	Hydrophilic surface: 140.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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.