MMsINC Database Search


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MMsINC code: MMs01742439

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

n1c(c2cc(C)c(cc2nc1N)C)C

InChI:

InChI=1/C11H13N3/c1-6-4-9-8(3)13-11(12)14-10(9)5-7(6)2/h4-5H,1-3H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0521 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -3.71827	SlogP: 2.13726	Reactive groups: 0

Topological Properties
Globularity: 0.024159	Sterimol/B1: 2.51201	Sterimol/B2: 2.5185	Sterimol/B3: 3.17754
Sterimol/B4: 5.51298	Sterimol/L: 11.5757

Surface and Volume Properties
Accessible surface: 398.061	Positive charged surface: 258.94	Negative charged surface: 133.53	Volume: 192.375
Hydrophobic surface: 283.729	Hydrophilic surface: 114.332

Pharmacophoric Properties
Hydrogen bond donors: 1	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.