MMsINC Database Search


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MMsINC code: MMs02456848

Type: Neutral
Formula: C₁₄H₁₆N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(-[n+]3cc(ccc3)CC)[nH]c12)C

InChI:

InChI=1/C14H15N5O2/c1-4-9-6-5-7-19(8-9)13-15-10-11(16-13)17(2)14(21)18(3)12(10)20/h5-8H,4H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2493 kcal/mol

Physical Properties
Molecular Weight: 286.315 g/mol	logS: -2.50709	SlogP: 0.89057	Reactive groups: 0

Topological Properties
Globularity: 0.0226452	Sterimol/B1: 2.03852	Sterimol/B2: 3.2371	Sterimol/B3: 3.42614
Sterimol/B4: 6.50358	Sterimol/L: 15.1069

Surface and Volume Properties
Accessible surface: 515.162	Positive charged surface: 385.112	Negative charged surface: 130.05	Volume: 265.5
Hydrophobic surface: 340.523	Hydrophilic surface: 174.639

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

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Ions/Tautomers related molecules: no related molecules available.