MMsINC Database Search


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MMsINC code: MMs02403771

Type: Neutral
Formula: C₁₂H₁₂N₄O₅

SMILES:

O=C(NCC=C)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C12H12N4O5/c1-2-3-13-12(17)8-6-10(14-4-5-14)11(16(20)21)7-9(8)15(18)19/h2,6-7H,1,3-5H2,(H,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.413 kcal/mol

Physical Properties
Molecular Weight: 292.251 g/mol	logS: -3.68395	SlogP: 1.2388	Reactive groups: 1

Topological Properties
Globularity: 0.0481902	Sterimol/B1: 3.09882	Sterimol/B2: 3.26167	Sterimol/B3: 3.77251
Sterimol/B4: 7.55428	Sterimol/L: 14.1075

Surface and Volume Properties
Accessible surface: 490.465	Positive charged surface: 221.867	Negative charged surface: 268.598	Volume: 246.5
Hydrophobic surface: 252.87	Hydrophilic surface: 237.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.