MMsINC Database Search


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MMsINC code: MMs03083603

Type: Ionized
Formula: C₁₅H₂₃N₄O₃+

SMILES:

O=C(NCCCNc1ccc([N+](=O)[O-])cc1)C[NH+]1CCCC1

InChI:

InChI=1/C15H22N4O3/c20-15(12-18-10-1-2-11-18)17-9-3-8-16-13-4-6-14(7-5-13)19(21)22/h4-7,16H,1-3,8-12H2,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.817 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -2.77179	SlogP: 0.1917	Reactive groups: 0

Topological Properties
Globularity: 0.0298756	Sterimol/B1: 2.50109	Sterimol/B2: 3.46461	Sterimol/B3: 3.80633
Sterimol/B4: 5.09025	Sterimol/L: 21.2051

Surface and Volume Properties
Accessible surface: 603.427	Positive charged surface: 414.329	Negative charged surface: 189.098	Volume: 302.375
Hydrophobic surface: 427.287	Hydrophilic surface: 176.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03083602
PUBCHEM-ZINC03894211