MMsINC Database Search


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MMsINC code: MMs03204486

Type: Neutral
Formula: C₇H₇N₅O₂

SMILES:

OC1N2C(NC1)=Nc1nc[nH]c1C2=O

InChI:

InChI=1/C7H7N5O2/c13-3-1-8-7-11-5-4(9-2-10-5)6(14)12(3)7/h2-3,13H,1H2,(H,8,11)(H,9,10)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.88846 kcal/mol

Physical Properties
Molecular Weight: 193.166 g/mol	logS: -0.82211	SlogP: -1.2254	Reactive groups: 0

Topological Properties
Globularity: 0.0337703	Sterimol/B1: 2.56568	Sterimol/B2: 2.73763	Sterimol/B3: 3.50538
Sterimol/B4: 4.35339	Sterimol/L: 11.3556

Surface and Volume Properties
Accessible surface: 350.084	Positive charged surface: 257.294	Negative charged surface: 92.7899	Volume: 156.625
Hydrophobic surface: 118.242	Hydrophilic surface: 231.842

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.