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MMsINC code: MMs03499651

Type: Neutral
Formula: C₁₂H₂₀N₄O₃

SMILES:

OC(=O)C(NC(=O)C(N)Cc1[nH]cnc1)C(CC)C

InChI:

InChI=1/C12H20N4O3/c1-3-7(2)10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.523 kcal/mol

Physical Properties
Molecular Weight: 268.317 g/mol	logS: -1.28279	SlogP: -0.10503	Reactive groups: 0

Topological Properties
Globularity: 0.130639	Sterimol/B1: 2.32805	Sterimol/B2: 3.59926	Sterimol/B3: 4.27608
Sterimol/B4: 7.27166	Sterimol/L: 15.0547

Surface and Volume Properties
Accessible surface: 506.499	Positive charged surface: 369.922	Negative charged surface: 136.578	Volume: 256.5
Hydrophobic surface: 271.453	Hydrophilic surface: 235.046

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.