MMsINC Database Search


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MMsINC code: MMs02437926

Type: Neutral
Formula: C₉H₁₃N₃O₄

SMILES:

O1C(CO)C(O)CC1N1C=NC(N)=CC1=O

InChI:

InChI=1/C9H13N3O4/c10-7-2-8(15)12(4-11-7)9-1-5(14)6(3-13)16-9/h2,4-6,9,13-14H,1,3,10H2/t5-,6+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6353 kcal/mol

Physical Properties
Molecular Weight: 227.22 g/mol	logS: -0.47191	SlogP: -1.8748	Reactive groups: 0

Topological Properties
Globularity: 0.128837	Sterimol/B1: 3.13836	Sterimol/B2: 3.81466	Sterimol/B3: 4.28551
Sterimol/B4: 4.54425	Sterimol/L: 12.6855

Surface and Volume Properties
Accessible surface: 416.081	Positive charged surface: 294.637	Negative charged surface: 121.444	Volume: 198.75
Hydrophobic surface: 158.491	Hydrophilic surface: 257.59

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.