MMsINC Database Search


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MMsINC code: MMs00575109

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(NCCc1ccccc1)c1nnccc1

InChI:

InChI=1/C13H13N3O/c17-13(12-7-4-9-15-16-12)14-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9846 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.24798	SlogP: 1.44907	Reactive groups: 0

Topological Properties
Globularity: 0.0564791	Sterimol/B1: 3.2012	Sterimol/B2: 3.61575	Sterimol/B3: 3.63433
Sterimol/B4: 3.88759	Sterimol/L: 16.2924

Surface and Volume Properties
Accessible surface: 471.283	Positive charged surface: 277.842	Negative charged surface: 193.441	Volume: 226.375
Hydrophobic surface: 374.394	Hydrophilic surface: 96.889

Pharmacophoric Properties
Hydrogen bond donors: 1	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.