MMsINC Database Search


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MMsINC code: MMs02238754

Type: Neutral
Formula: C₁₀H₁₃N₇O₄

SMILES:

OC/C(/O\C(\n1c2ncnc(N)c2nc1)=C\NO)=C/NO

InChI:

InChI=1/C10H13N7O4/c11-9-8-10(13-4-12-9)17(5-14-8)7(2-16-20)21-6(3-18)1-15-19/h1-2,4-5,15-16,18-20H,3H2,(H2,11,12,13)/b6-1+,7-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.657 kcal/mol

Physical Properties
Molecular Weight: 295.259 g/mol	logS: -0.84658	SlogP: -1.0277	Reactive groups: 0

Topological Properties
Globularity: 0.122189	Sterimol/B1: 3.68536	Sterimol/B2: 4.09548	Sterimol/B3: 4.88508
Sterimol/B4: 6.0541	Sterimol/L: 13.8727

Surface and Volume Properties
Accessible surface: 503.715	Positive charged surface: 348.119	Negative charged surface: 155.595	Volume: 245.75
Hydrophobic surface: 130.565	Hydrophilic surface: 373.15

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.