MMsINC Database Search


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MMsINC code: MMs02814740

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O(C)c1cc2CCc3c(ncnc3N)-c2cc1

InChI:

InChI=1/C13H13N3O/c1-17-9-3-5-10-8(6-9)2-4-11-12(10)15-7-16-13(11)14/h3,5-7H,2,4H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6074 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.29779	SlogP: 1.83294	Reactive groups: 0

Topological Properties
Globularity: 0.0236649	Sterimol/B1: 2.75652	Sterimol/B2: 3.13666	Sterimol/B3: 4.47817
Sterimol/B4: 4.96576	Sterimol/L: 14.3971

Surface and Volume Properties
Accessible surface: 432.412	Positive charged surface: 318.395	Negative charged surface: 108.763	Volume: 217.75
Hydrophobic surface: 290.114	Hydrophilic surface: 142.298

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.