MMsINC Database Search


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MMsINC code: MMs01633766

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

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

InChI:

InChI=1/C11H14N4O4/c1-7(16)13-4-5-14-11(17)8-2-3-9(12)10(6-8)15(18)19/h2-3,6H,4-5,12H2,1H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8404 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -2.22205	SlogP: 0.0429	Reactive groups: 0

Topological Properties
Globularity: 0.00893628	Sterimol/B1: 2.41166	Sterimol/B2: 2.45558	Sterimol/B3: 4.17303
Sterimol/B4: 4.32521	Sterimol/L: 17.2451

Surface and Volume Properties
Accessible surface: 499.872	Positive charged surface: 287.031	Negative charged surface: 212.84	Volume: 234.625
Hydrophobic surface: 268.988	Hydrophilic surface: 230.884

Pharmacophoric Properties
Hydrogen bond donors: 3	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.