MMsINC Database Search


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MMsINC code: MMs02271867

Type: Neutral
Formula: C₈H₉N₅O₂

SMILES:

O1CC(O)Cn2c3c(nc(nc13)N)nc2

InChI:

InChI=1/C8H9N5O2/c9-8-11-6-5-7(12-8)15-2-4(14)1-13(5)3-10-6/h3-4,14H,1-2H2,(H2,9,11,12)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1415 kcal/mol

Physical Properties
Molecular Weight: 207.193 g/mol	logS: -1.99651	SlogP: -0.5718	Reactive groups: 0

Topological Properties
Globularity: 0.0720836	Sterimol/B1: 2.31993	Sterimol/B2: 2.8316	Sterimol/B3: 2.95486
Sterimol/B4: 6.53114	Sterimol/L: 11.3621

Surface and Volume Properties
Accessible surface: 367.242	Positive charged surface: 276.125	Negative charged surface: 91.1169	Volume: 171.625
Hydrophobic surface: 151.835	Hydrophilic surface: 215.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.