MMsINC Database Search


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MMsINC code: MMs00836642

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O(C)c1cc2c3ncnc(OCC)c3[nH]c2cc1

InChI:

InChI=1/C13H13N3O2/c1-3-18-13-12-11(14-7-15-13)9-6-8(17-2)4-5-10(9)16-12/h4-7,16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3643 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.13235	SlogP: 2.5184	Reactive groups: 0

Topological Properties
Globularity: 0.00986887	Sterimol/B1: 2.3749	Sterimol/B2: 2.37568	Sterimol/B3: 2.83047
Sterimol/B4: 6.57218	Sterimol/L: 16.5038

Surface and Volume Properties
Accessible surface: 473.072	Positive charged surface: 346.735	Negative charged surface: 121.574	Volume: 230.25
Hydrophobic surface: 342.906	Hydrophilic surface: 130.166

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.