MMsINC Database Search


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MMsINC code: MMs02199029

Type: Neutral
Formula: C₉H₉N₅O

SMILES:

O(CC#C)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H9N5O/c1-2-3-15-6-14-5-13-7-8(10)11-4-12-9(7)14/h1,4-5H,3,6H2,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0033 kcal/mol

Physical Properties
Molecular Weight: 203.205 g/mol	logS: -2.16488	SlogP: 0.282208	Reactive groups: 0

Topological Properties
Globularity: 0.0116941	Sterimol/B1: 2.36671	Sterimol/B2: 2.3864	Sterimol/B3: 2.55496
Sterimol/B4: 5.49222	Sterimol/L: 14.5016

Surface and Volume Properties
Accessible surface: 425.003	Positive charged surface: 287.053	Negative charged surface: 137.95	Volume: 189.625
Hydrophobic surface: 224.985	Hydrophilic surface: 200.018

Pharmacophoric Properties
Hydrogen bond donors: 1	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.