MMsINC Database Search


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MMsINC code: MMs02218163

Type: Neutral
Formula: C₉H₁₂N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)COC)C

InChI:

InChI=1/C9H12N4O3/c1-12-7-6(8(14)13(2)9(12)15)10-5(11-7)4-16-3/h4H2,1-3H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.9679 kcal/mol

Physical Properties
Molecular Weight: 224.22 g/mol	logS: -0.74234	SlogP: 0.4643	Reactive groups: 0

Topological Properties
Globularity: 0.0211917	Sterimol/B1: 1.969	Sterimol/B2: 2.37685	Sterimol/B3: 2.51309
Sterimol/B4: 7.13901	Sterimol/L: 13.1582

Surface and Volume Properties
Accessible surface: 427.331	Positive charged surface: 353.272	Negative charged surface: 74.0585	Volume: 198.25
Hydrophobic surface: 290.99	Hydrophilic surface: 136.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.