MMsINC Database Search


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MMsINC code: MMs03254799

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

[nH]1ncc2CCc3n(cc(c3-c12)C)C

InChI:

InChI=1/C11H13N3/c1-7-6-14(2)9-4-3-8-5-12-13-11(8)10(7)9/h5-6H,3-4H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9633 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -1.08562	SlogP: 2.18136	Reactive groups: 0

Topological Properties
Globularity: 0.0567961	Sterimol/B1: 1.969	Sterimol/B2: 2.81609	Sterimol/B3: 2.95737
Sterimol/B4: 7.28924	Sterimol/L: 11.2162

Surface and Volume Properties
Accessible surface: 386.945	Positive charged surface: 295.365	Negative charged surface: 91.58	Volume: 190.125
Hydrophobic surface: 316.267	Hydrophilic surface: 70.678

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