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MMsINC code: MMs02312020

Type: Neutral
Formula: C₉H₁₁N₅O₃

SMILES:

OC(C(Nc1ncnc2[nH]cnc12)C(O)=O)C

InChI:

InChI=1/C9H11N5O3/c1-4(15)5(9(16)17)14-8-6-7(11-2-10-6)12-3-13-8/h2-5,15H,1H3,(H,16,17)(H2,10,11,12,13,14)/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4735 kcal/mol

Physical Properties
Molecular Weight: 237.219 g/mol	logS: -1.70017	SlogP: -0.4012	Reactive groups: 0

Topological Properties
Globularity: 0.135468	Sterimol/B1: 2.65389	Sterimol/B2: 2.69148	Sterimol/B3: 4.15367
Sterimol/B4: 5.99275	Sterimol/L: 12.2939

Surface and Volume Properties
Accessible surface: 415.212	Positive charged surface: 301.965	Negative charged surface: 113.247	Volume: 199.375
Hydrophobic surface: 162.637	Hydrophilic surface: 252.575

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02312021
NCID-ZINC01676923