MMsINC Database Search


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MMsINC code: MMs01989018

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

O=C1NC=Nc2n(cc(c12)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6825 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -4.98646	SlogP: 3.5475	Reactive groups: 0

Topological Properties
Globularity: 0.069733	Sterimol/B1: 2.72959	Sterimol/B2: 3.11107	Sterimol/B3: 3.31019
Sterimol/B4: 7.42527	Sterimol/L: 15.2007

Surface and Volume Properties
Accessible surface: 518.06	Positive charged surface: 294.439	Negative charged surface: 223.622	Volume: 279
Hydrophobic surface: 407.551	Hydrophilic surface: 110.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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.