MMsINC Database Search


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MMsINC code: MMs03210072

Type: Neutral
Formula: C₇H₇N₅O₂

SMILES:

O(n1cnc-2ncnc-2c1N)C(=O)C

InChI:

InChI=1/C7H7N5O2/c1-4(13)14-12-3-11-7-5(6(12)8)9-2-10-7/h2-3H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4751 kcal/mol

Physical Properties
Molecular Weight: 193.166 g/mol	logS: -1.83401	SlogP: -0.6648	Reactive groups: 0

Topological Properties
Globularity: 0.0415462	Sterimol/B1: 2.69541	Sterimol/B2: 3.04884	Sterimol/B3: 3.83046
Sterimol/B4: 4.12011	Sterimol/L: 12.2444

Surface and Volume Properties
Accessible surface: 362.708	Positive charged surface: 227.307	Negative charged surface: 135.401	Volume: 161.125
Hydrophobic surface: 185.391	Hydrophilic surface: 177.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.