MMsINC Database Search


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MMsINC code: MMs02214211

Type: Neutral
Formula: C₈H₉N₅O

SMILES:

O=C(Nc1ncnc2[nH]cnc12)CC

InChI:

InChI=1/C8H9N5O/c1-2-5(14)13-8-6-7(10-3-9-6)11-4-12-8/h3-4H,2H2,1H3,(H2,9,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0399 kcal/mol

Physical Properties
Molecular Weight: 191.194 g/mol	logS: -2.19442	SlogP: 0.7014	Reactive groups: 0

Topological Properties
Globularity: 0.0144583	Sterimol/B1: 2.37455	Sterimol/B2: 2.37598	Sterimol/B3: 4.05642
Sterimol/B4: 4.79714	Sterimol/L: 12.9535

Surface and Volume Properties
Accessible surface: 381.81	Positive charged surface: 301.082	Negative charged surface: 80.7281	Volume: 173.25
Hydrophobic surface: 199.477	Hydrophilic surface: 182.333

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.