MMsINC Database Search


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MMsINC code: MMs00184306

Type: Neutral
Formula: C₈H₁₀N₄O₂

SMILES:

O=C1N(C)C(=O)Nc2nc([nH]c12)CC

InChI:

InChI=1/C8H10N4O2/c1-3-4-9-5-6(10-4)11-8(14)12(2)7(5)13/h3H2,1-2H3,(H,9,10)(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.4866 kcal/mol

Physical Properties
Molecular Weight: 194.194 g/mol	logS: -1.09437	SlogP: 0.58957	Reactive groups: 0

Topological Properties
Globularity: 0.0368105	Sterimol/B1: 2.47393	Sterimol/B2: 3.54088	Sterimol/B3: 3.60057
Sterimol/B4: 4.27829	Sterimol/L: 12.7934

Surface and Volume Properties
Accessible surface: 380.678	Positive charged surface: 276.588	Negative charged surface: 104.09	Volume: 170.5
Hydrophobic surface: 186.679	Hydrophilic surface: 193.999

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.