MMsINC Database Search


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MMsINC code: MMs00484116

Type: Neutral
Formula: C₉H₁₆N₄O₅

SMILES:

OC(=O)CNC(=O)C(NC(=O)CNC(=O)CN)C

InChI:

InChI=1/C9H16N4O5/c1-5(9(18)12-4-8(16)17)13-7(15)3-11-6(14)2-10/h5H,2-4,10H2,1H3,(H,11,14)(H,12,18)(H,13,15)(H,16,17)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5185 kcal/mol

Physical Properties
Molecular Weight: 260.25 g/mol	logS: -0.12266	SlogP: -3.2332	Reactive groups: 0

Topological Properties
Globularity: 0.0306435	Sterimol/B1: 2.15333	Sterimol/B2: 2.51169	Sterimol/B3: 4.16899
Sterimol/B4: 5.01511	Sterimol/L: 18.6876

Surface and Volume Properties
Accessible surface: 511.464	Positive charged surface: 355.5	Negative charged surface: 155.964	Volume: 228.75
Hydrophobic surface: 177.74	Hydrophilic surface: 333.724

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.