MMsINC Database Search


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MMsINC code: MMs00091092

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C1CCCc2nc(ncc12)Nc1nc(c2cc(C)c(cc2n1)C)C

InChI:

InChI=1/C19H19N5O/c1-10-7-13-12(3)21-19(23-16(13)8-11(10)2)24-18-20-9-14-15(22-18)5-4-6-17(14)25/h7-9H,4-6H2,1-3H3,(H,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1285 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -5.8477	SlogP: 3.60763	Reactive groups: 0

Topological Properties
Globularity: 0.0106179	Sterimol/B1: 2.88811	Sterimol/B2: 2.97804	Sterimol/B3: 3.56757
Sterimol/B4: 5.32433	Sterimol/L: 17.8574

Surface and Volume Properties
Accessible surface: 582.545	Positive charged surface: 395.168	Negative charged surface: 181.784	Volume: 319.75
Hydrophobic surface: 458.066	Hydrophilic surface: 124.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.