MMsINC Database Search


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MMsINC code: MMs02818665

Type: Neutral
Formula: C₉H₁₀N₄O₂

SMILES:

O1CCCC1n1c2ncnc(O)c2nc1

InChI:

InChI=1/C9H10N4O2/c14-9-7-8(10-4-11-9)13(5-12-7)6-2-1-3-15-6/h4-6H,1-3H2,(H,10,11,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.983 kcal/mol

Physical Properties
Molecular Weight: 206.205 g/mol	logS: -1.89101	SlogP: 0.9364	Reactive groups: 0

Topological Properties
Globularity: 0.0787505	Sterimol/B1: 2.51951	Sterimol/B2: 2.75607	Sterimol/B3: 3.27137
Sterimol/B4: 5.7434	Sterimol/L: 11.9334

Surface and Volume Properties
Accessible surface: 388.09	Positive charged surface: 298.364	Negative charged surface: 89.7267	Volume: 183.25
Hydrophobic surface: 226.061	Hydrophilic surface: 162.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.