MMsINC Database Search


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MMsINC code: MMs02456757

Type: Neutral
Formula: C₁₁H₁₂N₄O₄

SMILES:

O=C1N(C=Nc2c1cc([N+](=O)[O-])c(NCCO)c2)C

InChI:

InChI=1/C11H12N4O4/c1-14-6-13-8-5-9(12-2-3-16)10(15(18)19)4-7(8)11(14)17/h4-6,12,16H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9966 kcal/mol

Physical Properties
Molecular Weight: 264.241 g/mol	logS: -2.36589	SlogP: 0.7444	Reactive groups: 0

Topological Properties
Globularity: 0.019113	Sterimol/B1: 2.65063	Sterimol/B2: 2.66324	Sterimol/B3: 3.63033
Sterimol/B4: 5.9923	Sterimol/L: 14.6184

Surface and Volume Properties
Accessible surface: 458.437	Positive charged surface: 304.054	Negative charged surface: 154.383	Volume: 226.625
Hydrophobic surface: 250.078	Hydrophilic surface: 208.359

Pharmacophoric Properties
Hydrogen bond donors: 2	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.