MMsINC Database Search


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MMsINC code: MMs00109657

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C(NC1CCCCC1)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C13H17N3O2/c17-13(16-11-4-2-1-3-5-11)10-6-7-12(9-15-18)14-8-10/h6-9,11,18H,1-5H2,(H,16,17)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1033 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -1.71826	SlogP: 1.9522	Reactive groups: 0

Topological Properties
Globularity: 0.0419324	Sterimol/B1: 2.48082	Sterimol/B2: 2.74095	Sterimol/B3: 3.74227
Sterimol/B4: 5.56686	Sterimol/L: 16.7349

Surface and Volume Properties
Accessible surface: 489.554	Positive charged surface: 343.574	Negative charged surface: 145.98	Volume: 242.375
Hydrophobic surface: 336.845	Hydrophilic surface: 152.709

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.