MMsINC Database Search


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MMsINC code: MMs03304248

Type: Neutral
Formula: C₈H₁₂N₄O₂

SMILES:

ON(N(CCc1ncccc1)C)N=O

InChI:

InChI=1/C8H12N4O2/c1-11(12(14)10-13)7-5-8-4-2-3-6-9-8/h2-4,6,14H,5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5901 kcal/mol

Physical Properties
Molecular Weight: 196.21 g/mol	logS: -0.2983	SlogP: 0.84347	Reactive groups: 0

Topological Properties
Globularity: 0.153575	Sterimol/B1: 2.484	Sterimol/B2: 3.58893	Sterimol/B3: 4.03545
Sterimol/B4: 5.75959	Sterimol/L: 12.0919

Surface and Volume Properties
Accessible surface: 405.017	Positive charged surface: 264.262	Negative charged surface: 140.754	Volume: 184.375
Hydrophobic surface: 355.905	Hydrophilic surface: 49.112

Pharmacophoric Properties
Hydrogen bond donors: 1	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.