MMsINC Database Search


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MMsINC code: MMs01632748

Type: Neutral
Formula: C₁₁H₁₂N₄O₄

SMILES:

O=C1NCCN(C1)c1ccc(cc1[N+](=O)[O-])C(=O)N

InChI:

InChI=1/C11H12N4O4/c12-11(17)7-1-2-8(9(5-7)15(18)19)14-4-3-13-10(16)6-14/h1-2,5H,3-4,6H2,(H2,12,17)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.383 kcal/mol

Physical Properties
Molecular Weight: 264.241 g/mol	logS: -2.67605	SlogP: -0.3701	Reactive groups: 0

Topological Properties
Globularity: 0.101963	Sterimol/B1: 2.43462	Sterimol/B2: 3.46142	Sterimol/B3: 4.02582
Sterimol/B4: 6.60007	Sterimol/L: 13.5255

Surface and Volume Properties
Accessible surface: 436.808	Positive charged surface: 256.276	Negative charged surface: 180.532	Volume: 221.75
Hydrophobic surface: 181.311	Hydrophilic surface: 255.497

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