MMsINC Database Search


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MMsINC code: MMs00601194

Type: Neutral
Formula: C₉H₁₂N₄O₂

SMILES:

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

InChI:

InChI=1/C9H12N4O2/c1-4-5-10-6-7(11-5)12(2)9(15)13(3)8(6)14/h4H2,1-3H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.0324 kcal/mol

Physical Properties
Molecular Weight: 208.221 g/mol	logS: -0.98838	SlogP: 0.61387	Reactive groups: 0

Topological Properties
Globularity: 0.0439322	Sterimol/B1: 2.45596	Sterimol/B2: 3.56509	Sterimol/B3: 4.51626
Sterimol/B4: 4.5764	Sterimol/L: 12.7884

Surface and Volume Properties
Accessible surface: 406.96	Positive charged surface: 320.319	Negative charged surface: 86.6413	Volume: 190.375
Hydrophobic surface: 263.11	Hydrophilic surface: 143.85

Pharmacophoric Properties
Hydrogen bond donors: 2	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.