MMsINC Database Search


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MMsINC code: MMs02444093

Type: Neutral
Formula: C₁₄H₁₂N₄O₅

SMILES:

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

InChI:

InChI=1/C14H12N4O5/c1-10(19)15-16(11-2-6-13(7-3-11)17(20)21)12-4-8-14(9-5-12)18(22)23/h2-9H,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.361 kcal/mol

Physical Properties
Molecular Weight: 316.273 g/mol	logS: -4.77152	SlogP: 2.6922	Reactive groups: 0

Topological Properties
Globularity: 0.0732716	Sterimol/B1: 2.01893	Sterimol/B2: 3.18541	Sterimol/B3: 3.19913
Sterimol/B4: 9.88478	Sterimol/L: 15.2549

Surface and Volume Properties
Accessible surface: 517.589	Positive charged surface: 211.56	Negative charged surface: 306.028	Volume: 267.75
Hydrophobic surface: 312.234	Hydrophilic surface: 205.355

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