MMsINC Database Search


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MMsINC code: MMs02296178

Type: Neutral
Formula: C₈H₁₁N₅O₃

SMILES:

O=C1NC(=Nc2n(cnc12)C(CO)CO)N

InChI:

InChI=1/C8H11N5O3/c9-8-11-6-5(7(16)12-8)10-3-13(6)4(1-14)2-15/h3-4,14-15H,1-2H2,(H3,9,11,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2769 kcal/mol

Physical Properties
Molecular Weight: 225.208 g/mol	logS: -0.69599	SlogP: -1.8061	Reactive groups: 0

Topological Properties
Globularity: 0.129721	Sterimol/B1: 2.3367	Sterimol/B2: 3.6211	Sterimol/B3: 3.62216
Sterimol/B4: 6.17583	Sterimol/L: 11.2158

Surface and Volume Properties
Accessible surface: 411.953	Positive charged surface: 303.443	Negative charged surface: 108.51	Volume: 190.5
Hydrophobic surface: 134.518	Hydrophilic surface: 277.435

Pharmacophoric Properties
Hydrogen bond donors: 4	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.