MMsINC Database Search


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MMsINC code: MMs02844936

Type: Neutral
Formula: C₁₁H₁₇N₃

SMILES:

N(=C\N(C)C)/c1ccc(N(C)C)cc1

InChI:

InChI=1/C11H17N3/c1-13(2)9-12-10-5-7-11(8-6-10)14(3)4/h5-9H,1-4H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3809 kcal/mol

Physical Properties
Molecular Weight: 191.278 g/mol	logS: -1.39944	SlogP: 1.974	Reactive groups: 0

Topological Properties
Globularity: 0.0348941	Sterimol/B1: 2.51952	Sterimol/B2: 2.92142	Sterimol/B3: 3.90263
Sterimol/B4: 4.66377	Sterimol/L: 14.176

Surface and Volume Properties
Accessible surface: 444.602	Positive charged surface: 382.226	Negative charged surface: 62.3754	Volume: 212.5
Hydrophobic surface: 428.674	Hydrophilic surface: 15.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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.