MMsINC Database Search


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MMsINC code: MMs02342329

Type: Neutral
Formula: C₁₇H₁₉N₇O

SMILES:

O=C(Nc1cccnc1)c1cc(N2C(N=C(N=C2N)N)(C)C)ccc1

InChI:

InChI=1/C17H19N7O/c1-17(2)23-15(18)22-16(19)24(17)13-7-3-5-11(9-13)14(25)21-12-6-4-8-20-10-12/h3-10H,1-2H3,(H,21,25)(H4,18,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1479 kcal/mol

Physical Properties
Molecular Weight: 337.387 g/mol	logS: -3.52332	SlogP: 1.5194	Reactive groups: 0

Topological Properties
Globularity: 0.088398	Sterimol/B1: 2.30947	Sterimol/B2: 4.48588	Sterimol/B3: 6.14776
Sterimol/B4: 6.54102	Sterimol/L: 16.3582

Surface and Volume Properties
Accessible surface: 581.481	Positive charged surface: 400.35	Negative charged surface: 181.131	Volume: 316.625
Hydrophobic surface: 337.279	Hydrophilic surface: 244.202

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.