MMsINC Database Search


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MMsINC code: MMs02803142

Type: Neutral
Formula: C₁₃H₁₄N₄O₅

SMILES:

O1CCN(CC1)C(=O)c1ncn2c1NC(=CC2=O)C(OC)=O

InChI:

InChI=1/C13H14N4O5/c1-21-13(20)8-6-9(18)17-7-14-10(11(17)15-8)12(19)16-2-4-22-5-3-16/h6-7,15H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7514 kcal/mol

Physical Properties
Molecular Weight: 306.278 g/mol	logS: -1.99106	SlogP: -0.5219	Reactive groups: 0

Topological Properties
Globularity: 0.0291975	Sterimol/B1: 2.49377	Sterimol/B2: 3.06591	Sterimol/B3: 3.41572
Sterimol/B4: 6.95585	Sterimol/L: 15.9861

Surface and Volume Properties
Accessible surface: 512.853	Positive charged surface: 387.788	Negative charged surface: 125.065	Volume: 260.75
Hydrophobic surface: 366.03	Hydrophilic surface: 146.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.