MMsINC Database Search


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MMsINC code: MMs01021903

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1c2n(c3c(c2nnc1NCCc1cc(ccc1)C)cccc3)C

InChI:

InChI=1/C19H19N5/c1-13-6-5-7-14(12-13)10-11-20-19-21-18-17(22-23-19)15-8-3-4-9-16(15)24(18)2/h3-9,12H,10-11H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1578 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -5.74594	SlogP: 3.83869	Reactive groups: 0

Topological Properties
Globularity: 0.0447807	Sterimol/B1: 2.26045	Sterimol/B2: 3.66939	Sterimol/B3: 5.67272
Sterimol/B4: 6.02951	Sterimol/L: 18.7045

Surface and Volume Properties
Accessible surface: 606.955	Positive charged surface: 381.92	Negative charged surface: 219.018	Volume: 316.875
Hydrophobic surface: 518.133	Hydrophilic surface: 88.822

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.