MMsINC Database Search


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MMsINC code: MMs03204482

Type: Neutral
Formula: C₈H₉N₅O₃

SMILES:

OC1CN2C(NC1O)=Nc1nc[nH]c1C2=O

InChI:

InChI=1/C8H9N5O3/c14-3-1-13-7(16)4-5(10-2-9-4)11-8(13)12-6(3)15/h2-3,6,14-15H,1H2,(H,9,10)(H,11,12)/t3-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.1773 kcal/mol

Physical Properties
Molecular Weight: 223.192 g/mol	logS: -0.61957	SlogP: -1.8645	Reactive groups: 0

Topological Properties
Globularity: 0.0825203	Sterimol/B1: 2.99522	Sterimol/B2: 3.22638	Sterimol/B3: 3.34643
Sterimol/B4: 4.69565	Sterimol/L: 11.7554

Surface and Volume Properties
Accessible surface: 381.079	Positive charged surface: 278.243	Negative charged surface: 102.836	Volume: 179.375
Hydrophobic surface: 130.451	Hydrophilic surface: 250.628

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: no related molecules available.