MMsINC Database Search


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MMsINC code: MMs00324852

Type: Ionized
Formula: C₁₄H₂₁N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C=C(N3CC[NH+](C)C)C)C

InChI:

InChI=1/C14H20N6O2/c1-9-8-20-10-11(17(4)14(22)18(5)12(10)21)15-13(20)19(9)7-6-16(2)3/h8H,6-7H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4509 kcal/mol

Physical Properties
Molecular Weight: 305.362 g/mol	logS: -1.5853	SlogP: -0.6923	Reactive groups: 0

Topological Properties
Globularity: 0.0526446	Sterimol/B1: 2.47329	Sterimol/B2: 2.84594	Sterimol/B3: 3.92143
Sterimol/B4: 8.64845	Sterimol/L: 15.8196

Surface and Volume Properties
Accessible surface: 551.163	Positive charged surface: 447.218	Negative charged surface: 103.945	Volume: 295.625
Hydrophobic surface: 386.7	Hydrophilic surface: 164.463

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:

MMs00324851
ASINEX-ZINC04314089