MMsINC Database Search


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MMsINC code: MMs00109661

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C(NC1CCCCC1)\C(=N\O)\c1ncccc1

InChI:

InChI=1/C13H17N3O2/c17-13(15-10-6-2-1-3-7-10)12(16-18)11-8-4-5-9-14-11/h4-5,8-10,18H,1-3,6-7H2,(H,15,17)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1285 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -2.0435	SlogP: 1.7088	Reactive groups: 0

Topological Properties
Globularity: 0.0682985	Sterimol/B1: 3.12334	Sterimol/B2: 3.60911	Sterimol/B3: 3.61405
Sterimol/B4: 6.92863	Sterimol/L: 14.1587

Surface and Volume Properties
Accessible surface: 475.468	Positive charged surface: 337.657	Negative charged surface: 137.811	Volume: 240.75
Hydrophobic surface: 363.251	Hydrophilic surface: 112.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.