MMsINC Database Search


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MMsINC code: MMs02162604

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

n1ccn(c1)-c1ccc(cc1)CNC

InChI:

InChI=1/C11H13N3/c1-12-8-10-2-4-11(5-3-10)14-7-6-13-9-14/h2-7,9,12H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7402 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -1.44747	SlogP: 1.8581	Reactive groups: 0

Topological Properties
Globularity: 0.0301733	Sterimol/B1: 2.47342	Sterimol/B2: 3.25532	Sterimol/B3: 3.49911
Sterimol/B4: 3.78025	Sterimol/L: 14.1785

Surface and Volume Properties
Accessible surface: 411.378	Positive charged surface: 297.084	Negative charged surface: 114.294	Volume: 197.5
Hydrophobic surface: 342.255	Hydrophilic surface: 69.123

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

MMs02162605
MAYBRIDGE-ZINC04262692