MMsINC Database Search


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MMsINC code: MMs02514115

Type: Neutral
Formula: C₁₃H₁₈N₆O₅

SMILES:

O1CC2OC(N3C=C(C)C(=O)NC3=O)CC2N(O)C1CCN=[N+]=[N-]

InChI:

InChI=1/C13H18N6O5/c1-7-5-18(13(21)16-12(7)20)11-4-8-9(24-11)6-23-10(19(8)22)2-3-15-17-14/h5,8-11,22H,2-4,6H2,1H3,(H,16,20,21)/t8-,9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2875 kcal/mol

Physical Properties
Molecular Weight: 338.324 g/mol	logS: -0.80842	SlogP: 0.6735	Reactive groups: 1

Topological Properties
Globularity: 0.182454	Sterimol/B1: 2.67592	Sterimol/B2: 3.3078	Sterimol/B3: 5.6494
Sterimol/B4: 7.09012	Sterimol/L: 14.0635

Surface and Volume Properties
Accessible surface: 540.936	Positive charged surface: 321.582	Negative charged surface: 219.354	Volume: 285.25
Hydrophobic surface: 270.494	Hydrophilic surface: 270.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.