MMsINC Database Search


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MMsINC code: MMs03809835

Type: Neutral
Formula: C₉H₉N₅O₂

SMILES:

O=C1NC(=Nc2n(cnc12)CC#CCO)N

InChI:

InChI=1/C9H9N5O2/c10-9-12-7-6(8(16)13-9)11-5-14(7)3-1-2-4-15/h5,15H,3-4H2,(H3,10,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.37816 kcal/mol

Physical Properties
Molecular Weight: 219.204 g/mol	logS: -1.82677	SlogP: -1.16519	Reactive groups: 0

Topological Properties
Globularity: 0.112431	Sterimol/B1: 2.34011	Sterimol/B2: 3.3799	Sterimol/B3: 3.81258
Sterimol/B4: 7.04406	Sterimol/L: 12.7534

Surface and Volume Properties
Accessible surface: 430.515	Positive charged surface: 295.351	Negative charged surface: 135.165	Volume: 191.625
Hydrophobic surface: 135.984	Hydrophilic surface: 294.531

Pharmacophoric Properties
Hydrogen bond donors: 3	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.