MMsINC Database Search


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MMsINC code: MMs00599745

Type: Ionized
Formula: C₁₆H₁₉N₄O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1cccnc1)c1ccncc1

InChI:

InChI=1/C16H18N4O/c21-16(15-3-6-17-7-4-15)20-10-8-19(9-11-20)13-14-2-1-5-18-12-14/h1-7,12H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5722 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -0.69898	SlogP: 0.2839	Reactive groups: 0

Topological Properties
Globularity: 0.0781726	Sterimol/B1: 3.15637	Sterimol/B2: 3.50476	Sterimol/B3: 3.62216
Sterimol/B4: 4.81516	Sterimol/L: 16.6802

Surface and Volume Properties
Accessible surface: 530.626	Positive charged surface: 411.389	Negative charged surface: 119.237	Volume: 285.25
Hydrophobic surface: 442.643	Hydrophilic surface: 87.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00599744
CHEMBRIDGE-ZINC00273181