MMsINC Database Search


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MMsINC code: MMs00122569

Type: Neutral
Formula: C₉H₁₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)C(=O)N)C

InChI:

InChI=1/C9H11N5O3/c1-12-4-6(11-7(12)5(10)15)13(2)9(17)14(3)8(4)16/h1-3H3,(H2,10,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.4375 kcal/mol

Physical Properties
Molecular Weight: 237.219 g/mol	logS: -0.77227	SlogP: -0.48	Reactive groups: 0

Topological Properties
Globularity: 0.0226387	Sterimol/B1: 2.1121	Sterimol/B2: 2.384	Sterimol/B3: 2.51295
Sterimol/B4: 7.33063	Sterimol/L: 12.4974

Surface and Volume Properties
Accessible surface: 412.452	Positive charged surface: 325.851	Negative charged surface: 86.6008	Volume: 203.375
Hydrophobic surface: 223.914	Hydrophilic surface: 188.538

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.