MMsINC Database Search


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MMsINC code: MMs02612723

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1n[nH]cc1-c1ccncc1

InChI:

InChI=1/C15H13N3O/c1-19-13-4-2-12(3-5-13)15-14(10-17-18-15)11-6-8-16-9-7-11/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0292 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.43472	SlogP: 3.1473	Reactive groups: 0

Topological Properties
Globularity: 0.0887622	Sterimol/B1: 2.54283	Sterimol/B2: 4.0845	Sterimol/B3: 4.24862
Sterimol/B4: 5.86807	Sterimol/L: 13.088

Surface and Volume Properties
Accessible surface: 468.381	Positive charged surface: 326.328	Negative charged surface: 142.053	Volume: 245.75
Hydrophobic surface: 356.911	Hydrophilic surface: 111.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.