MMsINC Database Search


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MMsINC code: MMs03809759

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(CCC1n1c2NC(=O)NC(=O)c2nc1)CO

InChI:

InChI=1/C10H12N4O4/c15-3-5-1-2-6(18-5)14-4-11-7-8(14)12-10(17)13-9(7)16/h4-6,15H,1-3H2,(H2,12,13,16,17)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7874 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -1.27352	SlogP: -0.0762	Reactive groups: 0

Topological Properties
Globularity: 0.0688683	Sterimol/B1: 2.29671	Sterimol/B2: 3.03111	Sterimol/B3: 3.51547
Sterimol/B4: 5.58013	Sterimol/L: 13.5356

Surface and Volume Properties
Accessible surface: 436.167	Positive charged surface: 292.805	Negative charged surface: 143.362	Volume: 212.375
Hydrophobic surface: 200.279	Hydrophilic surface: 235.888

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.