MMsINC Database Search


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MMsINC code: MMs02903606

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1cnc2n(nc(c2c1N)-c1c2c(ccc1)cccc2)C(C)(C)C

InChI:

InChI=1/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6529 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -6.5158	SlogP: 4.2952	Reactive groups: 0

Topological Properties
Globularity: 0.126844	Sterimol/B1: 2.45915	Sterimol/B2: 4.46216	Sterimol/B3: 4.64963
Sterimol/B4: 5.92231	Sterimol/L: 13.7324

Surface and Volume Properties
Accessible surface: 546.977	Positive charged surface: 350.855	Negative charged surface: 182.694	Volume: 313.5
Hydrophobic surface: 389.845	Hydrophilic surface: 157.132

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.