MMsINC Database Search


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MMsINC code: MMs00135440

Type: Neutral
Formula: C₉H₉N₅O₂

SMILES:

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

InChI:

InChI=1/C9H9N5O2/c1-12-5(4-10)11-7-6(12)8(15)14(3)9(16)13(7)2/h1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.42671 kcal/mol

Physical Properties
Molecular Weight: 219.204 g/mol	logS: -0.87108	SlogP: 0.292784	Reactive groups: 0

Topological Properties
Globularity: 0.0308664	Sterimol/B1: 2.51347	Sterimol/B2: 2.51438	Sterimol/B3: 2.68915
Sterimol/B4: 6.43299	Sterimol/L: 12.0082

Surface and Volume Properties
Accessible surface: 400.08	Positive charged surface: 291.994	Negative charged surface: 108.086	Volume: 195.5
Hydrophobic surface: 219.72	Hydrophilic surface: 180.36

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.