MMsINC Database Search


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MMsINC code: MMs02469286

Type: Neutral
Formula: C₈H₁₀N₄O₂

SMILES:

O=C1N=C(Nc2n(cnc12)CCO)C

InChI:

InChI=1/C8H10N4O2/c1-5-10-7-6(8(14)11-5)9-4-12(7)2-3-13/h4,13H,2-3H2,1H3,(H,10,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9827 kcal/mol

Physical Properties
Molecular Weight: 194.194 g/mol	logS: -0.95868	SlogP: 0.1259	Reactive groups: 0

Topological Properties
Globularity: 0.0724584	Sterimol/B1: 2.34613	Sterimol/B2: 2.73666	Sterimol/B3: 2.827
Sterimol/B4: 6.31979	Sterimol/L: 10.899

Surface and Volume Properties
Accessible surface: 384.696	Positive charged surface: 261.822	Negative charged surface: 122.874	Volume: 172.375
Hydrophobic surface: 222.393	Hydrophilic surface: 162.303

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.