MMsINC Database Search


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MMsINC code: MMs01602451

Type: Neutral
Formula: C₈H₉N₃O

SMILES:

O=C(N\N=C\C)c1cccnc1

InChI:

InChI=1/C8H9N3O/c1-2-10-11-8(12)7-4-3-5-9-6-7/h2-6H,1H3,(H,11,12)/b10-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3989 kcal/mol

Physical Properties
Molecular Weight: 163.18 g/mol	logS: -0.51947	SlogP: 0.8171	Reactive groups: 0

Topological Properties
Globularity: 0.00693517	Sterimol/B1: 2.37348	Sterimol/B2: 2.3764	Sterimol/B3: 3.56461
Sterimol/B4: 3.62302	Sterimol/L: 13.3198

Surface and Volume Properties
Accessible surface: 369.492	Positive charged surface: 251.057	Negative charged surface: 118.435	Volume: 161.875
Hydrophobic surface: 270.744	Hydrophilic surface: 98.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.