MMsINC Database Search


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MMsINC code: MMs00567527

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

n1ccn(c1)CC(N)c1ccccc1

InChI:

InChI=1/C11H13N3/c12-11(8-14-7-6-13-9-14)10-4-2-1-3-5-10/h1-7,9,11H,8,12H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0579 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -1.34237	SlogP: 1.945	Reactive groups: 0

Topological Properties
Globularity: 0.0576835	Sterimol/B1: 2.56388	Sterimol/B2: 3.56221	Sterimol/B3: 3.5652
Sterimol/B4: 3.91302	Sterimol/L: 13.454

Surface and Volume Properties
Accessible surface: 402.5	Positive charged surface: 267.594	Negative charged surface: 134.906	Volume: 196.25
Hydrophobic surface: 329.845	Hydrophilic surface: 72.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00567528
CHEMBLOCK-ZINC04635032