MMsINC Database Search


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MMsINC code: MMs01989416

Type: Neutral
Formula: C₁₃H₁₅N₃

SMILES:

[nH]1c2c(nc1)CCNC2c1ccc(cc1)C

InChI:

InChI=1/C13H15N3/c1-9-2-4-10(5-3-9)12-13-11(6-7-14-12)15-8-16-13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0937 kcal/mol

Physical Properties
Molecular Weight: 213.284 g/mol	logS: -2.46113	SlogP: 2.04869	Reactive groups: 0

Topological Properties
Globularity: 0.134487	Sterimol/B1: 2.94735	Sterimol/B2: 3.97372	Sterimol/B3: 4.29555
Sterimol/B4: 5.33357	Sterimol/L: 12.7848

Surface and Volume Properties
Accessible surface: 430.801	Positive charged surface: 315.26	Negative charged surface: 115.542	Volume: 217.625
Hydrophobic surface: 375.668	Hydrophilic surface: 55.133

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01989418
IFLAB-ZINC02456024