MMsINC Database Search


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MMsINC code: MMs02208707

Type: Neutral
Formula: C₁₀H₁₅N₃O₃

SMILES:

OCCCCNc1ccc([N+](=O)[O-])cc1N

InChI:

InChI=1/C10H15N3O3/c11-9-7-8(13(15)16)3-4-10(9)12-5-1-2-6-14/h3-4,7,12,14H,1-2,5-6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0369 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -1.89345	SlogP: 1.3614	Reactive groups: 0

Topological Properties
Globularity: 0.0155366	Sterimol/B1: 2.37441	Sterimol/B2: 2.37599	Sterimol/B3: 2.53897
Sterimol/B4: 6.03568	Sterimol/L: 16.2555

Surface and Volume Properties
Accessible surface: 453.89	Positive charged surface: 285.41	Negative charged surface: 168.48	Volume: 209.5
Hydrophobic surface: 252.579	Hydrophilic surface: 201.311

Pharmacophoric Properties
Hydrogen bond donors: 3	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.