MMsINC Database Search


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MMsINC code: MMs03436783

Type: Neutral
Formula: C₁₇H₁₈N₅O+

SMILES:

O=C1N(C=Nc2c1n(c1c2cccc1)C)CCC[n+]1cc[nH]c1

InChI:

InChI=1/C17H17N5O/c1-20-14-6-3-2-5-13(14)15-16(20)17(23)22(12-19-15)9-4-8-21-10-7-18-11-21/h2-3,5-7,10-12H,4,8-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6333 kcal/mol

Physical Properties
Molecular Weight: 308.365 g/mol	logS: -2.78852	SlogP: 2.6254	Reactive groups: 0

Topological Properties
Globularity: 0.0742383	Sterimol/B1: 1.969	Sterimol/B2: 3.4793	Sterimol/B3: 4.21484
Sterimol/B4: 7.0247	Sterimol/L: 17.0512

Surface and Volume Properties
Accessible surface: 563.696	Positive charged surface: 438.251	Negative charged surface: 119.884	Volume: 299.625
Hydrophobic surface: 394.96	Hydrophilic surface: 168.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.