MMsINC Database Search


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MMsINC code: MMs02098961

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O(C(OC)c1nc(ncc1)-c1cccnc1)C

InChI:

InChI=1/C12H13N3O2/c1-16-12(17-2)10-5-7-14-11(15-10)9-4-3-6-13-8-9/h3-8,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9931 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.00775	SlogP: 1.9255	Reactive groups: 0

Topological Properties
Globularity: 0.0142973	Sterimol/B1: 2.18973	Sterimol/B2: 2.46049	Sterimol/B3: 2.78382
Sterimol/B4: 7.57718	Sterimol/L: 14.2358

Surface and Volume Properties
Accessible surface: 459.317	Positive charged surface: 364.794	Negative charged surface: 88.8238	Volume: 222.625
Hydrophobic surface: 409.159	Hydrophilic surface: 50.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.