MMsINC Database Search


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MMsINC code: MMs00136032

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

o1nc(nc1-c1ccccc1OCC)-c1ccncc1

InChI:

InChI=1/C15H13N3O2/c1-2-19-13-6-4-3-5-12(13)15-17-14(18-20-15)11-7-9-16-10-8-11/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4298 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -5.15702	SlogP: 3.1973	Reactive groups: 0

Topological Properties
Globularity: 0.00679301	Sterimol/B1: 1.969	Sterimol/B2: 2.37847	Sterimol/B3: 2.37943
Sterimol/B4: 8.82166	Sterimol/L: 14.2954

Surface and Volume Properties
Accessible surface: 508.862	Positive charged surface: 336.449	Negative charged surface: 172.414	Volume: 254.625
Hydrophobic surface: 419.532	Hydrophilic surface: 89.33

Pharmacophoric Properties
Hydrogen bond donors: 0	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.