MMsINC Database Search


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MMsINC code: MMs02247333

Type: Neutral
Formula: C₈H₁₀N₄O₂

SMILES:

O=C1NC(=O)Nc2n(cnc12)C(C)C

InChI:

InChI=1/C8H10N4O2/c1-4(2)12-3-9-5-6(12)10-8(14)11-7(5)13/h3-4H,1-2H3,(H2,10,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0926 kcal/mol

Physical Properties
Molecular Weight: 194.194 g/mol	logS: -1.55473	SlogP: 0.8348	Reactive groups: 0

Topological Properties
Globularity: 0.125657	Sterimol/B1: 2.37245	Sterimol/B2: 3.86725	Sterimol/B3: 4.26821
Sterimol/B4: 4.8767	Sterimol/L: 10.6989

Surface and Volume Properties
Accessible surface: 372.432	Positive charged surface: 228.316	Negative charged surface: 144.116	Volume: 174.625
Hydrophobic surface: 157.72	Hydrophilic surface: 214.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.