MMsINC Database Search


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MMsINC code: MMs03875282

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(C)c1ccc(Nc2ncc(N)cc2)cc1

InChI:

InChI=1/C13H13N3O/c1-9(17)10-2-5-12(6-3-10)16-13-7-4-11(14)8-15-13/h2-8H,14H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5216 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.09147	SlogP: 2.61	Reactive groups: 0

Topological Properties
Globularity: 0.0228257	Sterimol/B1: 2.52589	Sterimol/B2: 3.22091	Sterimol/B3: 3.58339
Sterimol/B4: 4.42188	Sterimol/L: 15.3202

Surface and Volume Properties
Accessible surface: 451.309	Positive charged surface: 288.642	Negative charged surface: 162.668	Volume: 223.375
Hydrophobic surface: 319.89	Hydrophilic surface: 131.419

Pharmacophoric Properties
Hydrogen bond donors: 2	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.