MMsINC Database Search


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MMsINC code: MMs02479784

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N/N(C)C

InChI:

InChI=1/C11H13N3/c1-14(2)13-8-9-7-12-11-6-4-3-5-10(9)11/h3-8,12H,1-2H3/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6653 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -1.54853	SlogP: 2.0634	Reactive groups: 0

Topological Properties
Globularity: 0.0843708	Sterimol/B1: 2.19245	Sterimol/B2: 3.74276	Sterimol/B3: 4.37394
Sterimol/B4: 4.61171	Sterimol/L: 12.4569

Surface and Volume Properties
Accessible surface: 398.834	Positive charged surface: 284.571	Negative charged surface: 108.897	Volume: 195.125
Hydrophobic surface: 328.161	Hydrophilic surface: 70.673

Pharmacophoric Properties
Hydrogen bond donors: 1	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.