MMsINC Database Search


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MMsINC code: MMs03689232

Type: Neutral
Formula: C₁₁H₁₆N₄O₃

SMILES:

O(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1C(C)C

InChI:

InChI=1/C11H16N4O3/c1-6(2)15-7-8(12-10(15)18-5)13(3)11(17)14(4)9(7)16/h6H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.142 kcal/mol

Physical Properties
Molecular Weight: 252.274 g/mol	logS: -1.99487	SlogP: 1.2099	Reactive groups: 0

Topological Properties
Globularity: 0.0912719	Sterimol/B1: 2.37413	Sterimol/B2: 2.64707	Sterimol/B3: 4.87509
Sterimol/B4: 6.43219	Sterimol/L: 11.7608

Surface and Volume Properties
Accessible surface: 466.241	Positive charged surface: 378.107	Negative charged surface: 88.1335	Volume: 236.375
Hydrophobic surface: 336.747	Hydrophilic surface: 129.494

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.