MMsINC Database Search


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MMsINC code: MMs00124393

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1c(cccc1C)C)c1nccnc1

InChI:

InChI=1/C13H13N3O/c1-9-4-3-5-10(2)12(9)16-13(17)11-8-14-6-7-15-11/h3-8H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4786 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -1.31245	SlogP: 2.34574	Reactive groups: 0

Topological Properties
Globularity: 0.0878519	Sterimol/B1: 2.13409	Sterimol/B2: 3.48131	Sterimol/B3: 3.82807
Sterimol/B4: 7.19684	Sterimol/L: 14.1673

Surface and Volume Properties
Accessible surface: 450.461	Positive charged surface: 307.117	Negative charged surface: 143.343	Volume: 224.875
Hydrophobic surface: 391.375	Hydrophilic surface: 59.086

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.