MMsINC Database Search


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MMsINC code: MMs02114332

Type: Neutral
Formula: C₁₁H₁₅N₃

SMILES:

n12C=C(C=Cc1ncc2CN(C)C)C

InChI:

InChI=1/C11H15N3/c1-9-4-5-11-12-6-10(8-13(2)3)14(11)7-9/h4-7H,8H2,1-3H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9089 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -0.65704	SlogP: 2.0987	Reactive groups: 0

Topological Properties
Globularity: 0.0806486	Sterimol/B1: 2.18083	Sterimol/B2: 2.63722	Sterimol/B3: 3.65998
Sterimol/B4: 6.79381	Sterimol/L: 11.7715

Surface and Volume Properties
Accessible surface: 402.108	Positive charged surface: 304.38	Negative charged surface: 97.7283	Volume: 202.75
Hydrophobic surface: 368.679	Hydrophilic surface: 33.429

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02114333
KEYORGANICS-ZINC03884423