MMsINC Database Search


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MMsINC code: MMs03266011

Type: Neutral
Formula: C₁₂H₁₈N₄O₃

SMILES:

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

InChI:

InChI=1/C12H18N4O3/c1-6-7(2)19-11-13-9-8(14(11)3)10(17)16(5)12(18)15(9)4/h7H,6H2,1-5H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.1437 kcal/mol

Physical Properties
Molecular Weight: 266.301 g/mol	logS: -2.19664	SlogP: 1.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0979994	Sterimol/B1: 2.05728	Sterimol/B2: 4.50295	Sterimol/B3: 5.34757
Sterimol/B4: 5.57187	Sterimol/L: 13.7403

Surface and Volume Properties
Accessible surface: 500.302	Positive charged surface: 400.438	Negative charged surface: 99.8646	Volume: 249.875
Hydrophobic surface: 363.463	Hydrophilic surface: 136.839

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.