MMsINC Database Search


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MMsINC code: MMs01583183

Type: Neutral
Formula: C₁₁H₁₄N₅+

SMILES:

[nH+]1c2c(n3c1N=C(NC3(C)C)N)cccc2

InChI:

InChI=1/C11H13N5/c1-11(2)15-9(12)14-10-13-7-5-3-4-6-8(7)16(10)11/h3-6H,1-2H3,(H3,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-71.2566 kcal/mol

Physical Properties
Molecular Weight: 216.268 g/mol	logS: -3.37923	SlogP: 1.0089	Reactive groups: 0

Topological Properties
Globularity: 0.0967996	Sterimol/B1: 2.15886	Sterimol/B2: 2.38599	Sterimol/B3: 4.91326
Sterimol/B4: 6.16034	Sterimol/L: 12.5162

Surface and Volume Properties
Accessible surface: 411.805	Positive charged surface: 283.727	Negative charged surface: 128.078	Volume: 210
Hydrophobic surface: 226.44	Hydrophilic surface: 185.365

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

MMs01583184
ENAMINE-ZINC05072006