MMsINC Database Search


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MMsINC code: MMs03019602

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

n1c(N)c2c(cc1N(C)C)cccc2

InChI:

InChI=1/C11H13N3/c1-14(2)10-7-8-5-3-4-6-9(8)11(12)13-10/h3-7H,1-2H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1138 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -2.27543	SlogP: 1.883	Reactive groups: 0

Topological Properties
Globularity: 0.0159875	Sterimol/B1: 2.30867	Sterimol/B2: 2.4886	Sterimol/B3: 2.89737
Sterimol/B4: 6.40832	Sterimol/L: 12.1846

Surface and Volume Properties
Accessible surface: 394.877	Positive charged surface: 291.845	Negative charged surface: 93.463	Volume: 191.875
Hydrophobic surface: 314.952	Hydrophilic surface: 79.925

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.