MMsINC Database Search


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MMsINC code: MMs01250082

Type: Neutral
Formula: C₁₁H₁₅N₃

SMILES:

[nH]1c2c(nc1C(N)C(C)C)cccc2

InChI:

InChI=1/C11H15N3/c1-7(2)10(12)11-13-8-5-3-4-6-9(8)14-11/h3-7,10H,12H2,1-2H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3022 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -2.03207	SlogP: 2.3142	Reactive groups: 0

Topological Properties
Globularity: 0.14595	Sterimol/B1: 3.81166	Sterimol/B2: 3.85625	Sterimol/B3: 3.99787
Sterimol/B4: 4.26424	Sterimol/L: 12.7232

Surface and Volume Properties
Accessible surface: 412.442	Positive charged surface: 273.365	Negative charged surface: 139.076	Volume: 199.125
Hydrophobic surface: 284.255	Hydrophilic surface: 128.187

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

MMs01250084
ENAMINE-ZINC02338912