MMsINC Database Search


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MMsINC code: MMs00587894

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1ncccn1

InChI:

InChI=1/C18H13N3O2/c22-17(21-18-19-10-5-11-20-18)16-12-6-1-3-8-14(12)23-15-9-4-2-7-13(15)16/h1-11,16H,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2157 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -5.11235	SlogP: 3.3529	Reactive groups: 0

Topological Properties
Globularity: 0.11649	Sterimol/B1: 2.42589	Sterimol/B2: 2.75137	Sterimol/B3: 4.16009
Sterimol/B4: 9.46944	Sterimol/L: 13.805

Surface and Volume Properties
Accessible surface: 527.698	Positive charged surface: 327.446	Negative charged surface: 200.252	Volume: 281
Hydrophobic surface: 471.415	Hydrophilic surface: 56.283

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.