MMsINC Database Search


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MMsINC code: MMs00487375

Type: Neutral
Formula: C₁₅H₁₆N₄O₄

SMILES:

O1CCN(CC1)C(=O)Cn1cncc1-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H16N4O4/c20-15(17-5-7-23-8-6-17)10-18-11-16-9-14(18)12-1-3-13(4-2-12)19(21)22/h1-4,9,11H,5-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.18 kcal/mol

Physical Properties
Molecular Weight: 316.317 g/mol	logS: -3.42658	SlogP: 1.5835	Reactive groups: 0

Topological Properties
Globularity: 0.0958866	Sterimol/B1: 3.70312	Sterimol/B2: 3.75591	Sterimol/B3: 5.42288
Sterimol/B4: 6.42628	Sterimol/L: 13.8946

Surface and Volume Properties
Accessible surface: 517.671	Positive charged surface: 334.569	Negative charged surface: 183.103	Volume: 282.875
Hydrophobic surface: 380.186	Hydrophilic surface: 137.485

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.