MMsINC Database Search


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MMsINC code: MMs03204093

Type: Neutral
Formula: C₉H₉N₅O

SMILES:

O=C1n2cc(nc2N(c2nc[nH]c12)C)C

InChI:

InChI=1/C9H9N5O/c1-5-3-14-8(15)6-7(11-4-10-6)13(2)9(14)12-5/h3-4H,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1079 kcal/mol

Physical Properties
Molecular Weight: 203.205 g/mol	logS: -2.12762	SlogP: 0.68442	Reactive groups: 0

Topological Properties
Globularity: 0.0176453	Sterimol/B1: 2.37355	Sterimol/B2: 2.51175	Sterimol/B3: 4.55057
Sterimol/B4: 4.60351	Sterimol/L: 12.5569

Surface and Volume Properties
Accessible surface: 386.132	Positive charged surface: 281.189	Negative charged surface: 104.943	Volume: 181
Hydrophobic surface: 248.234	Hydrophilic surface: 137.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.