MMsINC Database Search


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MMsINC code: MMs00514169

Type: Neutral
Formula: C₉H₁₀N₄O₃

SMILES:

O(C)c1nc2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C9H10N4O3/c1-12-7-6(8(14)13(2)9(12)15)11-5(16-3)4-10-7/h4H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9246 kcal/mol

Physical Properties
Molecular Weight: 222.204 g/mol	logS: -0.03546	SlogP: 0.127	Reactive groups: 0

Topological Properties
Globularity: 0.0241042	Sterimol/B1: 2.17448	Sterimol/B2: 2.37639	Sterimol/B3: 2.51308
Sterimol/B4: 7.22203	Sterimol/L: 12.1946

Surface and Volume Properties
Accessible surface: 407.945	Positive charged surface: 342.197	Negative charged surface: 65.7479	Volume: 192.375
Hydrophobic surface: 287.84	Hydrophilic surface: 120.105

Pharmacophoric Properties
Hydrogen bond donors: 0	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.