MMsINC Database Search


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MMsINC code: MMs03204334

Type: Neutral
Formula: C₁₀H₁₄N₄O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCO)CO)C

InChI:

InChI=1/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(3-4-15)6(5-16)11-8/h15-16H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.82921 kcal/mol

Physical Properties
Molecular Weight: 254.246 g/mol	logS: -0.08863	SlogP: -0.4577	Reactive groups: 0

Topological Properties
Globularity: 0.0689043	Sterimol/B1: 2.22683	Sterimol/B2: 2.55334	Sterimol/B3: 3.14226
Sterimol/B4: 7.16386	Sterimol/L: 11.423

Surface and Volume Properties
Accessible surface: 448.458	Positive charged surface: 360.309	Negative charged surface: 88.1494	Volume: 223
Hydrophobic surface: 248.828	Hydrophilic surface: 199.63

Pharmacophoric Properties
Hydrogen bond donors: 2	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.