MMsINC Database Search


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MMsINC code: MMs03466784

Type: Neutral
Formula: C₉H₁₅N₃O₅

SMILES:

O1C(CO)C(O)CC1N1CN(C)C(=O)NC1=O

InChI:

InChI=1/C9H15N3O5/c1-11-4-12(9(16)10-8(11)15)7-2-5(14)6(3-13)17-7/h5-7,13-14H,2-4H2,1H3,(H,10,15,16)/t5-,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.9148 kcal/mol

Physical Properties
Molecular Weight: 245.235 g/mol	logS: 0.55588	SlogP: -1.5109	Reactive groups: 0

Topological Properties
Globularity: 0.0903759	Sterimol/B1: 2.72031	Sterimol/B2: 2.92875	Sterimol/B3: 3.71393
Sterimol/B4: 6.15022	Sterimol/L: 12.5415

Surface and Volume Properties
Accessible surface: 443.787	Positive charged surface: 343.824	Negative charged surface: 99.963	Volume: 209.25
Hydrophobic surface: 220.956	Hydrophilic surface: 222.831

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.