MMsINC Database Search


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MMsINC code: MMs03538411

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

O=NN1CCCC1c1ccc[n+]([O-])c1

InChI:

InChI=1/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7709 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -1.18626	SlogP: 1.2338	Reactive groups: 0

Topological Properties
Globularity: 0.178159	Sterimol/B1: 2.99596	Sterimol/B2: 3.51196	Sterimol/B3: 3.67096
Sterimol/B4: 5.01291	Sterimol/L: 10.7352

Surface and Volume Properties
Accessible surface: 379.801	Positive charged surface: 188.809	Negative charged surface: 190.992	Volume: 178.375
Hydrophobic surface: 335.641	Hydrophilic surface: 44.16

Pharmacophoric Properties
Hydrogen bond donors: 0	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.