MMsINC Database Search


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MMsINC code: MMs03168907

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O(C)c1cc2[nH]c3c(CCN(N=O)C3C)c2cc1

InChI:

InChI=1/C13H15N3O2/c1-8-13-11(5-6-16(8)15-17)10-4-3-9(18-2)7-12(10)14-13/h3-4,7-8,14H,5-6H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0423 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.56301	SlogP: 2.87247	Reactive groups: 0

Topological Properties
Globularity: 0.0484499	Sterimol/B1: 2.36306	Sterimol/B2: 2.43459	Sterimol/B3: 4.28917
Sterimol/B4: 5.60177	Sterimol/L: 14.7486

Surface and Volume Properties
Accessible surface: 450.523	Positive charged surface: 289.874	Negative charged surface: 155.48	Volume: 232.5
Hydrophobic surface: 396.523	Hydrophilic surface: 54

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.