MMsINC Database Search


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MMsINC code: MMs00761932

Type: Ionized
Formula: C₁₄H₂₀N₅O₂+

SMILES:

O=C(NCc1ncccc1)C(=O)NN=C1CC[NH+](CC1)C

InChI:

InChI=1/C14H19N5O2/c1-19-8-5-11(6-9-19)17-18-14(21)13(20)16-10-12-4-2-3-7-15-12/h2-4,7H,5-6,8-10H2,1H3,(H,16,20)(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2053 kcal/mol

Physical Properties
Molecular Weight: 290.347 g/mol	logS: -0.92258	SlogP: -1.2551	Reactive groups: 0

Topological Properties
Globularity: 0.0225266	Sterimol/B1: 2.51164	Sterimol/B2: 3.24384	Sterimol/B3: 4.35714
Sterimol/B4: 4.60042	Sterimol/L: 19.1761

Surface and Volume Properties
Accessible surface: 569.948	Positive charged surface: 425.657	Negative charged surface: 144.291	Volume: 284.5
Hydrophobic surface: 397.479	Hydrophilic surface: 172.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00761931
CHEMBRIDGE-ZINC04116580