MMsINC Database Search


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MMsINC code: MMs02238755

Type: Neutral
Formula: C₁₂H₁₇N₇O₄

SMILES:

O(N\C=C(/O\C(\n1c2ncnc(N)c2nc1)=C/NOC)\CO)C

InChI:

InChI=1/C12H17N7O4/c1-21-17-3-8(5-20)23-9(4-18-22-2)19-7-16-10-11(13)14-6-15-12(10)19/h3-4,6-7,17-18,20H,5H2,1-2H3,(H2,13,14,15)/b8-3-,9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.034 kcal/mol

Physical Properties
Molecular Weight: 323.313 g/mol	logS: -1.53694	SlogP: -0.6833	Reactive groups: 0

Topological Properties
Globularity: 0.265147	Sterimol/B1: 2.2124	Sterimol/B2: 2.95644	Sterimol/B3: 6.59609
Sterimol/B4: 9.86761	Sterimol/L: 13.039

Surface and Volume Properties
Accessible surface: 581.695	Positive charged surface: 449.85	Negative charged surface: 131.844	Volume: 285.5
Hydrophobic surface: 332.88	Hydrophilic surface: 248.815

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.