MMsINC Database Search


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MMsINC code: MMs00883731

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)NCCCC

InChI:

InChI=1/C13H15N3O2/c1-2-3-8-14-13(18)11-9-6-4-5-7-10(9)12(17)16-15-11/h4-7H,2-3,8H2,1H3,(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2843 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -3.40822	SlogP: 1.0504	Reactive groups: 0

Topological Properties
Globularity: 0.0120926	Sterimol/B1: 2.37512	Sterimol/B2: 2.376	Sterimol/B3: 4.53873
Sterimol/B4: 4.88503	Sterimol/L: 16.1452

Surface and Volume Properties
Accessible surface: 477.521	Positive charged surface: 310.998	Negative charged surface: 166.522	Volume: 236.125
Hydrophobic surface: 313.273	Hydrophilic surface: 164.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.