MMsINC Database Search


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MMsINC code: MMs03428528

Type: Neutral
Formula: C₈H₁₁N₃O

SMILES:

O=C(NNc1ccccc1C)N

InChI:

InChI=1/C8H11N3O/c1-6-4-2-3-5-7(6)10-11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3833 kcal/mol

Physical Properties
Molecular Weight: 165.196 g/mol	logS: -1.39194	SlogP: 0.99022	Reactive groups: 0

Topological Properties
Globularity: 0.0111574	Sterimol/B1: 2.10384	Sterimol/B2: 2.11872	Sterimol/B3: 2.51227
Sterimol/B4: 6.54503	Sterimol/L: 11.5782

Surface and Volume Properties
Accessible surface: 363.578	Positive charged surface: 208.937	Negative charged surface: 154.642	Volume: 160.875
Hydrophobic surface: 226.058	Hydrophilic surface: 137.52

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