MMsINC Database Search


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MMsINC code: MMs03548119

Type: Neutral
Formula: C₁₃H₁₃N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2N=C3N(C=CC=N3)C(=O)c2nc1

InChI:

InChI=1/C13H13N5O4/c19-5-8-7(20)4-9(22-8)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)21/h1-3,6-9,19-20H,4-5H2/t7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1816 kcal/mol

Physical Properties
Molecular Weight: 303.278 g/mol	logS: -1.62146	SlogP: -0.3393	Reactive groups: 0

Topological Properties
Globularity: 0.0751838	Sterimol/B1: 3.45927	Sterimol/B2: 3.5413	Sterimol/B3: 4.26293
Sterimol/B4: 5.33182	Sterimol/L: 15.4223

Surface and Volume Properties
Accessible surface: 505.139	Positive charged surface: 342.47	Negative charged surface: 162.669	Volume: 254.25
Hydrophobic surface: 273.279	Hydrophilic surface: 231.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.