MMsINC Database Search


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MMsINC code: MMs03449215

Type: Neutral
Formula: C₁₉H₂₁N₇O

SMILES:

O=C(N)c1ccc(nc1N)Nc1nc(Nc2c(cc(cc2C)C)C)ccn1

InChI:

InChI=1/C19H21N7O/c1-10-8-11(2)16(12(3)9-10)23-15-6-7-22-19(26-15)25-14-5-4-13(18(21)27)17(20)24-14/h4-9H,1-3H3,(H2,21,27)(H4,20,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2153 kcal/mol

Physical Properties
Molecular Weight: 363.425 g/mol	logS: -4.57362	SlogP: 2.96516	Reactive groups: 0

Topological Properties
Globularity: 0.0612445	Sterimol/B1: 2.79295	Sterimol/B2: 3.45419	Sterimol/B3: 5.33055
Sterimol/B4: 5.55734	Sterimol/L: 20.0777

Surface and Volume Properties
Accessible surface: 629.141	Positive charged surface: 429.44	Negative charged surface: 199.701	Volume: 344.75
Hydrophobic surface: 392.354	Hydrophilic surface: 236.787

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.