MMsINC Database Search


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MMsINC code: MMs02124548

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1cccnc1NCCc1ccccc1

InChI:

InChI=1/C13H13N3O2/c17-16(18)12-7-4-9-14-13(12)15-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7295 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.85406	SlogP: 2.64437	Reactive groups: 0

Topological Properties
Globularity: 0.071103	Sterimol/B1: 3.59788	Sterimol/B2: 3.73921	Sterimol/B3: 4.03697
Sterimol/B4: 5.0761	Sterimol/L: 14.7091

Surface and Volume Properties
Accessible surface: 474.402	Positive charged surface: 266.657	Negative charged surface: 207.745	Volume: 230.625
Hydrophobic surface: 374.916	Hydrophilic surface: 99.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.