MMsINC Database Search


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MMsINC code: MMs02265963

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CC=1NCCCN=1

InChI:

InChI=1/C11H13N3O2/c15-14(16)10-4-2-9(3-5-10)8-11-12-6-1-7-13-11/h2-5H,1,6-8H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5796 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -2.82809	SlogP: 1.52907	Reactive groups: 0

Topological Properties
Globularity: 0.127711	Sterimol/B1: 2.50454	Sterimol/B2: 3.06772	Sterimol/B3: 4.81825
Sterimol/B4: 4.83422	Sterimol/L: 13.3776

Surface and Volume Properties
Accessible surface: 434.146	Positive charged surface: 286.468	Negative charged surface: 147.678	Volume: 207.25
Hydrophobic surface: 311.627	Hydrophilic surface: 122.519

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.