MMsINC Database Search


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MMsINC code: MMs03175419

Type: Neutral
Formula: C₁₁H₁₂N₄O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncc([N+](=O)[O-])cc2nc1

InChI:

InChI=1/C11H12N4O6/c16-3-7-8(17)9(18)11(21-7)14-4-13-6-1-5(15(19)20)2-12-10(6)14/h1-2,4,7-9,11,16-18H,3H2/t7-,8+,9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.122 kcal/mol

Physical Properties
Molecular Weight: 296.239 g/mol	logS: -2.03233	SlogP: -0.9535	Reactive groups: 0

Topological Properties
Globularity: 0.0576082	Sterimol/B1: 2.68165	Sterimol/B2: 2.80506	Sterimol/B3: 3.89692
Sterimol/B4: 5.20271	Sterimol/L: 14.725

Surface and Volume Properties
Accessible surface: 469.351	Positive charged surface: 296.49	Negative charged surface: 172.861	Volume: 237
Hydrophobic surface: 207.579	Hydrophilic surface: 261.772

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.