MMsINC Database Search


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MMsINC code: MMs02342547

Type: Neutral
Formula: C₁₈H₂₁N₇O

SMILES:

O=C(NCc1cccnc1)c1cc(N2C(N=C(N=C2N)N)(C)C)ccc1

InChI:

InChI=1/C18H21N7O/c1-18(2)24-16(19)23-17(20)25(18)14-7-3-6-13(9-14)15(26)22-11-12-5-4-8-21-10-12/h3-10H,11H2,1-2H3,(H,22,26)(H4,19,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3692 kcal/mol

Physical Properties
Molecular Weight: 351.414 g/mol	logS: -3.46736	SlogP: 1.4635	Reactive groups: 0

Topological Properties
Globularity: 0.0888198	Sterimol/B1: 2.39214	Sterimol/B2: 4.01127	Sterimol/B3: 5.25823
Sterimol/B4: 6.74094	Sterimol/L: 18.0834

Surface and Volume Properties
Accessible surface: 619.063	Positive charged surface: 428.205	Negative charged surface: 190.858	Volume: 337.625
Hydrophobic surface: 365.941	Hydrophilic surface: 253.122

Pharmacophoric Properties
Hydrogen bond donors: 3	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.