MMsINC Database Search


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MMsINC code: MMs00789241

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C19H19N5O/c25-19(22-17-8-3-6-15-5-1-2-7-16(15)17)24-13-11-23(12-14-24)18-20-9-4-10-21-18/h1-10H,11-14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.903 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -4.57527	SlogP: 2.9839	Reactive groups: 0

Topological Properties
Globularity: 0.0377159	Sterimol/B1: 2.96205	Sterimol/B2: 3.03366	Sterimol/B3: 4.07489
Sterimol/B4: 6.98499	Sterimol/L: 18.0625

Surface and Volume Properties
Accessible surface: 584.012	Positive charged surface: 407.028	Negative charged surface: 166.726	Volume: 320.375
Hydrophobic surface: 522.995	Hydrophilic surface: 61.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.