MMsINC Database Search


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MMsINC code: MMs03032625

Type: Neutral
Formula: C₉H₁₆N₄O₄

SMILES:

O=C(NC(=O)CNC)C(NC(=O)C)CC(=O)N

InChI:

InChI=1/C9H16N4O4/c1-5(14)12-6(3-7(10)15)9(17)13-8(16)4-11-2/h6,11H,3-4H2,1-2H3,(H2,10,15)(H,12,14)(H,13,16,17)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2054 kcal/mol

Physical Properties
Molecular Weight: 244.251 g/mol	logS: -0.25777	SlogP: -2.7713	Reactive groups: 0

Topological Properties
Globularity: 0.0450482	Sterimol/B1: 2.31972	Sterimol/B2: 2.72812	Sterimol/B3: 3.38541
Sterimol/B4: 8.04689	Sterimol/L: 14.6396

Surface and Volume Properties
Accessible surface: 488.343	Positive charged surface: 351.623	Negative charged surface: 136.72	Volume: 222.625
Hydrophobic surface: 248.068	Hydrophilic surface: 240.275

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.