MMsINC Database Search


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MMsINC code: MMs01113644

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C/1N(N=C(C)\C\1=C\c1[nH]ccc1)c1ccccc1

InChI:

InChI=1/C15H13N3O/c1-11-14(10-12-6-5-9-16-12)15(19)18(17-11)13-7-3-2-4-8-13/h2-10,16H,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8464 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.05467	SlogP: 2.8208	Reactive groups: 0

Topological Properties
Globularity: 0.021947	Sterimol/B1: 2.2033	Sterimol/B2: 2.51182	Sterimol/B3: 2.74811
Sterimol/B4: 8.48687	Sterimol/L: 14.2782

Surface and Volume Properties
Accessible surface: 477.246	Positive charged surface: 263.423	Negative charged surface: 213.823	Volume: 245.375
Hydrophobic surface: 405.235	Hydrophilic surface: 72.011

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.