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MMsINC code: MMs02214285

Type: Neutral
Formula: C₈H₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(N)cnc12)C

InChI:

InChI=1/C8H9N5O2/c1-12-6-5(10-3-4(9)11-6)7(14)13(2)8(12)15/h3H,1-2H3,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5557 kcal/mol

Physical Properties
Molecular Weight: 207.193 g/mol	logS: 0.29404	SlogP: -0.2994	Reactive groups: 0

Topological Properties
Globularity: 0.0190551	Sterimol/B1: 2.04057	Sterimol/B2: 2.37456	Sterimol/B3: 2.51309
Sterimol/B4: 7.00395	Sterimol/L: 11.6296

Surface and Volume Properties
Accessible surface: 378.685	Positive charged surface: 300.217	Negative charged surface: 78.4688	Volume: 176.125
Hydrophobic surface: 191.662	Hydrophilic surface: 187.023

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.