MMsINC Database Search


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MMsINC code: MMs02643126

Type: Neutral
Formula: C₉H₉N₅O

SMILES:

O=C1NC(=NN=C1C)Nc1ncccc1

InChI:

InChI=1/C9H9N5O/c1-6-8(15)12-9(14-13-6)11-7-4-2-3-5-10-7/h2-5H,1H3,(H2,10,11,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9391 kcal/mol

Physical Properties
Molecular Weight: 203.205 g/mol	logS: -1.65763	SlogP: 0.3552	Reactive groups: 0

Topological Properties
Globularity: 0.00677685	Sterimol/B1: 2.13249	Sterimol/B2: 2.503	Sterimol/B3: 3.12284
Sterimol/B4: 4.92813	Sterimol/L: 13.1713

Surface and Volume Properties
Accessible surface: 398.755	Positive charged surface: 255.271	Negative charged surface: 143.484	Volume: 181.125
Hydrophobic surface: 247.506	Hydrophilic surface: 151.249

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.