MMsINC Database Search


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MMsINC code: MMs00559910

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

OCCN1CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.299 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -2.53525	SlogP: 1.2573	Reactive groups: 0

Topological Properties
Globularity: 0.0711217	Sterimol/B1: 2.56419	Sterimol/B2: 3.22792	Sterimol/B3: 4.06277
Sterimol/B4: 7.39112	Sterimol/L: 16.4985

Surface and Volume Properties
Accessible surface: 523.031	Positive charged surface: 366.538	Negative charged surface: 152.034	Volume: 278
Hydrophobic surface: 371.159	Hydrophilic surface: 151.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00559911
CHEMBLOCK-ZINC04593411