MMsINC Database Search


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MMsINC code: MMs00457961

Type: Neutral
Formula: C₉H₁₁N₃O

SMILES:

O=C1N2C(n3c(CC2)cnc3)CC1

InChI:

InChI=1/C9H11N3O/c13-9-2-1-8-11(9)4-3-7-5-10-6-12(7)8/h5-6,8H,1-4H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1697 kcal/mol

Physical Properties
Molecular Weight: 177.207 g/mol	logS: -0.39974	SlogP: 0.65567	Reactive groups: 0

Topological Properties
Globularity: 0.143244	Sterimol/B1: 2.4432	Sterimol/B2: 3.60342	Sterimol/B3: 3.84797
Sterimol/B4: 5.04651	Sterimol/L: 10.2327

Surface and Volume Properties
Accessible surface: 351.796	Positive charged surface: 276.801	Negative charged surface: 74.9954	Volume: 167.5
Hydrophobic surface: 282.28	Hydrophilic surface: 69.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.