MMsINC Database Search


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MMsINC code: MMs01593815

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O=C(N\N=C\1/CCCCC/1C)c1cccnc1

InChI:

InChI=1/C13H17N3O/c1-10-5-2-3-7-12(10)15-16-13(17)11-6-4-8-14-9-11/h4,6,8-10H,2-3,5,7H2,1H3,(H,16,17)/b15-12+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7525 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -1.84412	SlogP: 2.3775	Reactive groups: 0

Topological Properties
Globularity: 0.0362434	Sterimol/B1: 1.969	Sterimol/B2: 2.82289	Sterimol/B3: 3.22645
Sterimol/B4: 6.81584	Sterimol/L: 14.3938

Surface and Volume Properties
Accessible surface: 467.263	Positive charged surface: 333.339	Negative charged surface: 133.924	Volume: 236.625
Hydrophobic surface: 377.897	Hydrophilic surface: 89.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.