MMsINC Database Search


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MMsINC code: MMs00559911

Type: Ionized
Formula: C₁₅H₁₉N₄O₃+

SMILES:

OCC[NH+]1CCN(CC1)c1c2c(ncc1)c([N+](=O)[O-])ccc2

InChI:

InChI=1/C15H18N4O3/c20-11-10-17-6-8-18(9-7-17)13-4-5-16-15-12(13)2-1-3-14(15)19(21)22/h1-5,20H,6-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.192 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -2.51086	SlogP: -0.1598	Reactive groups: 0

Topological Properties
Globularity: 0.0772753	Sterimol/B1: 2.51493	Sterimol/B2: 3.53253	Sterimol/B3: 3.57249
Sterimol/B4: 7.46558	Sterimol/L: 15.8256

Surface and Volume Properties
Accessible surface: 523.342	Positive charged surface: 361.679	Negative charged surface: 158.224	Volume: 285.375
Hydrophobic surface: 351.688	Hydrophilic surface: 171.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00559910
CHEMBLOCK-ZINC04593411