MMsINC Database Search


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MMsINC code: MMs02266449

Type: Ionized
Formula: C₁₃H₁₇N₄O₂+

SMILES:

O1CC[NH+](CC1)CCN1C=Nc2ncccc2C1=O

InChI:

InChI=1/C13H16N4O2/c18-13-11-2-1-3-14-12(11)15-10-17(13)5-4-16-6-8-19-9-7-16/h1-3,10H,4-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.485 kcal/mol

Physical Properties
Molecular Weight: 261.305 g/mol	logS: -1.19984	SlogP: -0.8877	Reactive groups: 0

Topological Properties
Globularity: 0.0472264	Sterimol/B1: 2.47407	Sterimol/B2: 2.91073	Sterimol/B3: 3.55943
Sterimol/B4: 5.5691	Sterimol/L: 15.5488

Surface and Volume Properties
Accessible surface: 487.407	Positive charged surface: 381.451	Negative charged surface: 105.956	Volume: 250.125
Hydrophobic surface: 350.254	Hydrophilic surface: 137.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs02266448
NCID-ZINC01617224