MMsINC Database Search


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MMsINC code: MMs02196475

Type: Neutral
Formula: C₁₀H₁₄N₄O₃

SMILES:

O(CC)c1nc2c(n1C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C10H14N4O3/c1-5-17-9-11-6-7(12(9)2)13(3)10(16)14(4)8(6)15/h5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4403 kcal/mol

Physical Properties
Molecular Weight: 238.247 g/mol	logS: -1.66766	SlogP: 0.8198	Reactive groups: 0

Topological Properties
Globularity: 0.0257484	Sterimol/B1: 2.3757	Sterimol/B2: 2.51156	Sterimol/B3: 4.0033
Sterimol/B4: 5.17489	Sterimol/L: 13.5672

Surface and Volume Properties
Accessible surface: 448.609	Positive charged surface: 354.505	Negative charged surface: 94.104	Volume: 216.625
Hydrophobic surface: 324.401	Hydrophilic surface: 124.208

Pharmacophoric Properties
Hydrogen bond donors: 0	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.